************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 22:16:34 2020 Host name : cribbar001 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.43151503 Isotope 1 3 : 0.00000000 0.00000000 -1.16848497 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1684849719 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.673121 0.000000 1.000000 0.000000 IC 3.673121 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 137588.43 MHz ( 4.589456 cm-1) @ Nuclear repulsion energy : 16.875000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.37818034 0.96123848 3.20634643 Time used in DERHAM is 0.17 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 5.19 seconds Total CPU time used in HERMIT: 5.57 seconds Total wall time used in HERMIT: 1.76 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384945 -2.863850 -1.394912 -0.560677 -0.179567 -0.105248 Huckel EWMO eigenvalues for symmetry : 2 -0.744626 -0.115374 Huckel EWMO eigenvalues for symmetry : 3 -0.744626 -0.115374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 22:16:36 2020 Host name : cribbar001 Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.26 seconds WALL time used in FORMSUP is 0.71 seconds @ 1 -105.898922426 3.18D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.941562 @ MULPOP Li 0.83; F -0.83; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.219687645 7.39D-01 -3.21D-01 4 1 1 0 Virial theorem: -V/T = 1.973104 @ MULPOP Li 0.45; F -0.45; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -106.260752984 3.26D-01 -4.11D-02 4 1 1 0 Virial theorem: -V/T = 1.965002 @ MULPOP Li 0.41; F -0.41; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.270622327 1.26D-01 -9.87D-03 4 1 1 0 Virial theorem: -V/T = 1.970836 @ MULPOP Li 0.34; F -0.34; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.273428398 4.18D-02 -2.81D-03 4 1 1 0 Virial theorem: -V/T = 1.970190 @ MULPOP Li 0.33; F -0.33; ----------------------------------------------------------------------------- @ 6 -106.273994637 9.57D-03 -5.66D-04 4 1 1 0 Virial theorem: -V/T = 1.970370 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 7 -106.274018167 2.11D-03 -2.35D-05 4 1 1 0 Virial theorem: -V/T = 1.970362 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 8 -106.274018988 5.63D-04 -8.21D-07 4 1 1 0 Virial theorem: -V/T = 1.970373 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 9 -106.274019038 8.18D-05 -4.94D-08 4 1 1 0 Virial theorem: -V/T = 1.970369 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 10 -106.274019039 1.28D-05 -1.24D-09 4 1 1 0 Virial theorem: -V/T = 1.970370 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 11 -106.274019039 2.03D-06 -2.10D-11 4 1 1 0 Virial theorem: -V/T = 1.970370 @ MULPOP Li 0.32; F -0.32; ----------------------------------------------------------------------------- @ 12 -106.274019039 4.13D-07 -7.53D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.274019038882 4.13D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.15597178 -2.60681236 -1.34923088 -0.43600367 0.01282279 0.04271290 0.07511377 0.13830760 0.17590793 0.18841293 0.21385868 0.34940577 0.43925675 0.45287141 0.47950635 0.50390173 0.56641705 0.74209754 0.89364199 0.99339864 1.01149480 1.08801565 1.20674004 1.27350674 2 B1 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860 0.46270130 0.50380578 0.54838662 0.73606922 0.99006831 1.18403678 1.26980942 1.35537664 1.37854902 1.39777243 1.70970539 2.09897777 2.68930172 3.52312882 4.10161077 4.81916564 3 B2 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860 0.46270130 0.50380578 0.54838662 0.73606922 0.99006831 1.18403678 1.26980942 1.35537664 1.37854902 1.39777243 1.70970539 2.09897777 2.68930172 3.52312882 4.10161077 4.81916564 4 A2 0.17590793 0.47950635 0.50390173 1.01149480 1.20674004 1.27350674 1.33352264 1.98933190 2.57494278 4.89477830 6.08831583 11.92139379 12.00767943 15.23261536 15.55217318 31.95536211 E(LUMO) : 0.01282279 au (symmetry 1) - E(HOMO) : -0.43600367 au (symmetry 1) ------------------------------------------ gap : 0.44882646 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.194 1.193 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.274019038882 @ Nuclear repulsion: 16.875000000000 @ Electronic energy: -123.149019038882 @ Final gradient norm: 0.000000412923 Date and time (Linux) : Wed Jan 22 22:16:37 2020 Host name : cribbar001 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0006 -0.9826 0.1918 0.0183 -0.0137 0.0169 -0.0364 2 Li :s -0.0010 -0.1496 -0.3158 0.5526 -0.1210 0.0363 0.1055 3 Li :s -0.0027 -0.0946 -0.0863 -0.2092 -15.3932 11.6318 -39.3923 4 Li :s -0.0041 -0.0915 -0.0998 0.3819 26.5388 -27.8771 66.1074 5 Li :s 0.0001 0.0030 0.0034 -0.0181 -3.5851 2.9748 -6.1397 6 Li :pz -0.0003 -0.0759 -0.1096 0.3021 -0.0012 0.0027 -0.0121 7 Li :pz -0.0028 0.2364 0.1498 -0.1281 -0.3494 -3.1997 -1.3896 8 Li :pz -0.0001 0.0073 0.0039 -0.0365 -0.1692 -1.1843 -1.1539 9 Li :pz 0.0000 -0.0014 -0.0008 0.0050 0.5224 1.4144 0.6983 10 Li :dxx 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717 11 Li :dyy 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717 12 Li :dzz 0.0000 0.0045 -0.0007 0.0056 -0.0313 -0.3597 -0.1340 13 Li :dxx 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640 14 Li :dyy 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640 15 Li :dzz 0.0007 0.0246 0.0208 0.0202 0.0421 1.2793 0.3170 16 Li :dxx 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118 17 Li :dyy 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118 18 Li :dzz 0.0006 0.0143 0.0137 -0.0766 -2.8914 3.0813 -7.2667 19 Li :fxxz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444 20 Li :fyyz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444 21 Li :fzzz 0.0002 -0.0183 -0.0142 0.0206 -0.0008 0.0831 0.0032 22 Li :fxxz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810 23 Li :fyyz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810 24 Li :fzzz 0.0002 -0.0171 -0.0119 0.0089 0.0535 0.3558 0.1879 25 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113 26 Li :g500 -0.0000 -0.0008 0.0004 -0.0051 0.0125 -0.0042 0.0227 27 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222 28 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113 29 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222 30 Li :g500 0.0000 0.0002 -0.0000 -0.0034 -0.0100 -0.0784 -0.0382 31 F :s -1.0018 0.0082 0.0080 0.0003 0.0000 0.0027 0.0012 32 F :s -0.0091 -0.2954 -0.9127 0.1358 0.0141 -0.0143 -0.0201 33 F :s -0.0005 -0.0050 0.0016 -0.0109 -0.0030 -0.0409 -0.0289 34 F :s 0.0032 0.0439 -0.0102 -0.0178 -0.0330 -0.0026 -0.1193 35 F :s 0.0046 0.0536 -0.0190 -0.0450 0.4600 2.8256 1.7319 36 F :pz -0.0002 0.1876 -0.1046 -0.9743 0.0697 -0.0524 -0.0912 37 F :pz 0.0010 0.0262 0.0102 -0.0498 -0.0103 0.0681 -0.0266 38 F :pz -0.0008 -0.0895 0.0241 0.1305 0.0434 -0.3012 0.0982 39 F :pz -0.0002 -0.0499 0.0108 -0.0580 -0.0718 -0.4841 -0.3698 46 F :dxx -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407 47 F :dyy -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407 48 F :dzz 0.0001 0.0031 -0.0037 -0.0197 -0.0077 -0.0172 -0.0437 52 F :fxxz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125 53 F :fyyz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125 54 F :fzzz 0.0000 0.0078 0.0005 -0.0166 -0.0045 0.0217 -0.0123 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0050 -0.0000 0.0375 0.0382 -0.0113 0.1257 -0.2403 2 Li :s -0.0286 -0.0000 0.1498 0.2721 -0.1445 0.4118 -0.3324 3 Li :s -21.4589 -0.0000 41.6044 48.8913 30.1027 -64.5787 -6.7195 4 Li :s 53.7982 0.0000 -75.1576 -68.9098 -89.2913 89.2956 25.3353 5 Li :s -3.6732 -0.0000 4.7821 4.3312 4.2109 -4.3375 -1.1375 6 Li :pz 0.0286 0.0000 -0.0498 0.0050 -0.0058 -0.0792 -0.0068 7 Li :pz 7.4134 0.0000 -1.9716 6.3708 -16.8739 -9.6897 5.5465 8 Li :pz 2.8803 0.0000 -0.5073 2.5023 -3.1989 -1.7259 0.0742 9 Li :pz -1.1805 0.0000 0.1448 -0.7863 0.7922 0.4180 0.0091 10 Li :dxx -0.0174 0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701 11 Li :dyy -0.0174 -0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701 12 Li :dzz 0.5257 0.0000 -0.6270 1.0287 -1.1296 -1.0744 1.1881 13 Li :dxx -2.0377 -1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408 14 Li :dyy -2.0377 1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408 15 Li :dzz -1.6280 -0.0000 2.6646 -3.5883 3.2720 3.1862 -4.1743 16 Li :dxx -6.1781 0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770 17 Li :dyy -6.1781 -0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770 18 Li :dzz -6.7563 -0.0000 7.9408 8.5507 11.7793 -10.7942 -2.7740 19 Li :fxxz -0.3716 0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297 20 Li :fyyz -0.3716 -0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297 21 Li :fzzz -0.1993 -0.0000 0.0736 -0.1184 0.4241 0.0183 0.1796 22 Li :fxxz -0.8168 -0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369 23 Li :fyyz -0.8168 0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369 24 Li :fzzz -0.8256 -0.0000 0.2409 -0.8658 1.8382 0.9327 0.0213 25 Li :g500 0.0421 0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718 26 Li :g500 0.0842 -0.0000 0.1408 -0.0975 -0.0645 -0.3150 -0.1436 27 Li :g500 0.1073 0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489 28 Li :g500 0.0421 -0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718 29 Li :g500 0.1073 -0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489 30 Li :g500 0.0802 0.0000 -0.1673 0.2643 -0.1757 -0.2907 0.4613 31 F :s -0.0110 0.0000 -0.0068 0.0018 0.0238 0.0244 -0.0311 32 F :s -0.1170 0.0000 -0.0286 -0.0545 -0.0560 -0.0068 -0.1431 33 F :s 0.1414 0.0000 0.0846 0.0022 -0.3345 -0.3873 0.4948 34 F :s -0.0375 0.0000 0.2366 0.0174 -0.1873 -1.4438 2.7374 35 F :s -6.7767 -0.0000 0.5741 -5.8471 15.8109 13.7685 -14.2659 36 F :pz -0.0089 -0.0000 0.0542 -0.1418 -0.1031 0.0180 -0.0572 37 F :pz -0.1939 0.0000 0.0530 -0.0174 0.4125 -0.0272 0.1399 38 F :pz 0.8472 -0.0000 -0.2389 0.1186 -1.7784 0.1087 -0.5389 39 F :pz 1.0419 0.0000 -0.3144 1.2292 -2.4178 -1.5833 0.0365 40 F :dxx 0.0037 0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117 41 F :dyy 0.0037 -0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117 42 F :dzz 0.0039 0.0000 0.0016 -0.0014 -0.0101 -0.0119 0.0117 43 F :dxx 0.0108 0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381 44 F :dyy 0.0108 -0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381 45 F :dzz 0.0104 0.0000 0.0055 -0.0011 -0.0224 -0.0310 0.0383 46 F :dxx 0.1206 0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068 47 F :dyy 0.1206 -0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068 48 F :dzz 0.0692 -0.0000 0.1097 -0.0062 -0.2061 -0.5245 0.8235 52 F :fxxz -0.0631 -0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328 53 F :fyyz -0.0631 0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328 54 F :fzzz -0.0644 0.0000 0.0164 0.0032 0.1368 -0.0154 0.0345 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000 2 Li :px 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 0.0000 3 Li :px -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000 4 Li :px 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 0.0000 5 Li :dxz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 0.0000 6 Li :dxz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 0.0000 7 Li :dxz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000 8 Li :fxxx -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857 9 Li :fxyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571 10 Li :fxzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 -0.0000 11 Li :fxxx -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654 12 Li :fxyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962 13 Li :fxzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 -0.0000 14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046 15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139 16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 0.0000 17 F :px -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000 18 F :px -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 0.0000 19 F :px 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 -0.0000 20 F :px -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 -0.0000 23 F :dxz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 -0.0000 27 F :fxxx -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025 28 F :fxyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075 29 F :fxzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 -0.0000 Orbital 8 9 10 11 1 Li :px 0.1033 -0.2777 0.0389 0.0376 2 Li :px -1.1678 -7.6320 -15.0547 8.2584 3 Li :px 1.2626 -1.9896 -0.2225 -0.2790 4 Li :px -0.3511 0.5061 0.0225 0.0854 5 Li :dxz 1.8833 -0.0198 -3.6827 -0.9354 6 Li :dxz -8.3286 -5.2439 4.3825 9.5207 7 Li :dxz 1.5119 0.6855 -0.7183 -0.9881 8 Li :fxxx -0.0028 0.0996 0.4310 -0.5406 9 Li :fxyy -0.0028 0.0996 0.4310 -0.5406 10 Li :fxzz 0.2157 -0.4998 -0.6247 0.5326 11 Li :fxxx -0.0606 1.0539 1.2348 -0.4620 12 Li :fxyy -0.0606 1.0539 1.2348 -0.4620 13 Li :fxzz -0.6009 0.4924 0.0764 -0.3604 14 Li :g500 0.5832 0.2754 -0.8866 -0.6579 15 Li :g500 0.5832 0.2754 -0.8866 -0.6579 16 Li :g500 0.6034 0.0931 -1.1332 -0.7341 17 F :px 0.2195 0.3103 -0.0480 0.3208 18 F :px 0.3635 -0.1355 0.3142 -0.0721 19 F :px -1.5804 0.5761 -1.3754 0.5142 20 F :px 1.2009 5.2894 12.0530 -5.5827 21 F :dxz -0.0016 0.0074 0.0088 -0.0135 22 F :dxz -0.0095 -0.0036 -0.0098 0.0377 23 F :dxz -0.0219 -0.1699 -0.2652 0.4628 27 F :fxxx 0.1560 -0.0394 0.1486 -0.0719 28 F :fxyy 0.1560 -0.0394 0.1486 -0.0719 29 F :fxzz 0.1601 -0.0421 0.1557 -0.0862 30 F :g500 0.0004 0.0053 0.0071 -0.0125 31 F :g500 0.0004 0.0053 0.0071 -0.0125 32 F :g500 0.0002 0.0048 0.0070 -0.0129 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000 2 Li :py 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 -0.0000 3 Li :py -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000 4 Li :py 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 0.0000 5 Li :dyz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 -0.0000 6 Li :dyz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 -0.0000 7 Li :dyz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000 8 Li :fxxy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571 9 Li :fyyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857 10 Li :fyzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 -0.0000 11 Li :fxxy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962 12 Li :fyyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654 13 Li :fyzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 0.0000 14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139 15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046 16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 -0.0000 17 F :py -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000 18 F :py -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 -0.0000 19 F :py 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 0.0000 20 F :py -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 0.0000 23 F :dyz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 -0.0000 27 F :fxxy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075 28 F :fyyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025 29 F :fyzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 -0.0000 Orbital 8 9 10 11 1 Li :py 0.1033 -0.2777 0.0389 0.0376 2 Li :py -1.1678 -7.6320 -15.0547 8.2584 3 Li :py 1.2626 -1.9896 -0.2225 -0.2790 4 Li :py -0.3511 0.5061 0.0225 0.0854 5 Li :dyz 1.8833 -0.0198 -3.6827 -0.9354 6 Li :dyz -8.3286 -5.2439 4.3825 9.5207 7 Li :dyz 1.5119 0.6855 -0.7183 -0.9881 8 Li :fxxy -0.0028 0.0996 0.4310 -0.5406 9 Li :fyyy -0.0028 0.0996 0.4310 -0.5406 10 Li :fyzz 0.2157 -0.4998 -0.6247 0.5326 11 Li :fxxy -0.0606 1.0539 1.2348 -0.4620 12 Li :fyyy -0.0606 1.0539 1.2348 -0.4620 13 Li :fyzz -0.6009 0.4924 0.0764 -0.3604 14 Li :g500 0.5832 0.2754 -0.8866 -0.6579 15 Li :g500 0.5832 0.2754 -0.8866 -0.6579 16 Li :g500 0.6034 0.0931 -1.1332 -0.7341 17 F :py 0.2195 0.3103 -0.0480 0.3208 18 F :py 0.3635 -0.1355 0.3142 -0.0721 19 F :py -1.5804 0.5761 -1.3754 0.5142 20 F :py 1.2009 5.2894 12.0530 -5.5827 21 F :dyz -0.0016 0.0074 0.0088 -0.0135 22 F :dyz -0.0095 -0.0036 -0.0098 0.0377 23 F :dyz -0.0219 -0.1699 -0.2652 0.4628 27 F :fxxy 0.1560 -0.0394 0.1486 -0.0719 28 F :fyyy 0.1560 -0.0394 0.1486 -0.0719 29 F :fyzz 0.1601 -0.0421 0.1557 -0.0862 30 F :g500 0.0004 0.0053 0.0071 -0.0125 31 F :g500 0.0004 0.0053 0.0071 -0.0125 32 F :g500 0.0002 0.0048 0.0070 -0.0129 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8489 1.7183 -0.8141 3.0499 0.0034 0.0000 -0.0053 2 Li :dxy 3.8137 -8.0572 3.4756 -11.4143 -1.0274 -0.0000 0.5428 3 Li :dxy -1.8513 1.6547 -0.6947 1.4218 0.1136 0.0000 -0.0566 4 Li :fxyz -0.0186 -0.2210 -0.4851 0.0194 -0.8001 0.0000 1.5648 5 Li :fxyz 0.0473 0.5806 1.2148 -0.0363 0.3987 -0.0000 -0.9897 6 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 -0.2887 -0.0252 7 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 0.2887 -0.0252 8 Li :g500 -0.2903 0.5889 -0.3094 1.0985 -0.5863 0.0000 -0.2676 9 F :dxy -0.0004 -0.0028 -0.0011 0.0050 -0.0171 0.0000 0.0102 10 F :dxy -0.0011 0.0036 0.0164 0.0105 0.0278 0.0000 -0.0023 11 F :dxy -0.0011 0.0445 0.1408 0.0293 0.4015 -0.0000 -0.0997 13 F :fxyz 0.0012 -0.0073 -0.0147 -0.0144 -0.0168 -0.0000 0.0289 14 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 0.0003 0.0051 15 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 -0.0003 0.0051 16 F :g500 -0.0001 -0.0022 -0.0030 0.0020 -0.0141 -0.0000 0.0052 Orbital 8 9 10 1 Li :dxy -0.9216 -0.9980 0.1067 2 Li :dxy 9.8495 -1.1384 2.3183 3 Li :dxy -0.9515 0.0971 -0.2111 4 Li :fxyz -0.2140 -1.3675 0.1918 5 Li :fxyz 0.0937 0.4973 -0.1464 6 Li :g500 -1.0794 0.2039 -0.2617 7 Li :g500 -1.0794 0.2039 -0.2617 8 Li :g500 -1.1342 -0.2271 -0.3306 9 F :dxy 0.0068 -0.0074 -0.0435 10 F :dxy 0.0295 0.1945 0.0033 11 F :dxy 0.1809 1.9543 -0.0514 12 F :fxyz -0.0063 0.0029 -0.0896 13 F :fxyz 0.0108 -0.0096 1.1012 14 F :g500 -0.0024 -0.0364 -0.0277 15 F :g500 -0.0024 -0.0364 -0.0277 16 F :g500 -0.0013 -0.0338 -0.0355 Total CPU time used in SIRIUS : 3.24 seconds Total wall time used in SIRIUS : 1.22 seconds Date and time (Linux) : Wed Jan 22 22:16:37 2020 Host name : cribbar001 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -106.6545818246332544 Iter. 1: Coupled cluster CC2 energy : -106.6544246381775594 Iter. 2: Coupled cluster CC2 energy : -106.6578235356917901 Iter. 3: Coupled cluster CC2 energy : -106.6590836257219053 Iter. 4: Coupled cluster CC2 energy : -106.6592171082601226 Iter. 5: Coupled cluster CC2 energy : -106.6592284579035947 Iter. 6: Coupled cluster CC2 energy : -106.6593507597118844 Iter. 7: Coupled cluster CC2 energy : -106.6593678508224485 Iter. 8: Coupled cluster CC2 energy : -106.6593619771514483 Iter. 9: Coupled cluster CC2 energy : -106.6593615148494791 Iter. 10: Coupled cluster CC2 energy : -106.6593610318171130 Iter. 11: Coupled cluster CC2 energy : -106.6593606556230185 Iter. 12: Coupled cluster CC2 energy : -106.6593607945536348 Iter. 13: Coupled cluster CC2 energy : -106.6593607920180204 CC2 energy converged to within 0.10D-07 is -106.659360792018 Final 2-norm of the CC vector function: 2.27765946D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2740190389 Total MP2 energy: -106.6545818246 Total CC2 energy: -106.6593607920 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1688720465 4.5952421405 2 0.2418904097 6.5821728756 3 0.2719757958 7.4008378761 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.490488745485450 @@ 1 2 -106.417470382296727 @@ 1 3 -106.387384996191315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7931 % Double Excitation Contribution : 8.2069 % ||T1||/||T2|| : 3.3444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.706052 | | 1 1 | 3 4 | 171 | | -0.566398 | | 1 1 | 7 4 | 175 | | -0.208610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.062304 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.115428 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.081657 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.059585 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.067214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.191617 Printed all double excitations greater than 0.057295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7834 % Double Excitation Contribution : 8.2166 % ||T1||/||T2|| : 3.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.833254 | | 1 1 | 4 4 | 172 | | 0.413541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.075778 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.077684 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.088038 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.076567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0457 % Double Excitation Contribution : 7.9543 % ||T1||/||T2|| : 3.4017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.639357 | | 1 1 | 3 4 | 171 | | 0.616367 | | 1 1 | 6 4 | 174 | | 0.227142 | | 1 1 | 7 4 | 175 | | 0.237097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.068690 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.061824 | | 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.062138 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.082821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625429256 4.4230179997 2 0.2399988984 6.5307022344 3 0.2702655764 7.3543004372 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.496817866394920 @@ 1 2 -106.419361893613740 @@ 1 3 -106.389095215652659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9644 % Double Excitation Contribution (+/-): 0.6421 % / 1.3936 % ||T1||/||T2|| : 6.9372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.702454 | | 1 1 | 3 4 | 171 | | -0.595197 | | 1 1 | 7 4 | 175 | | -0.260258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2738 % Double Excitation Contribution (+/-): 0.7550 % / 1.9712 % ||T1||/||T2|| : 5.9734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.840516 | | 1 1 | 4 4 | 172 | | 0.435190 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.037209 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.041712 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041177 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.038192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9037 % Double Excitation Contribution (+/-): 0.8257 % / 2.2706 % ||T1||/||T2|| : 5.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.680131 | | 1 1 | 3 4 | 171 | | 0.607564 | | 1 1 | 6 4 | 174 | | 0.220904 | | 1 1 | 7 4 | 175 | | 0.258854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.066561 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.048081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035193 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2370642851 6.4508473444 2 0.3066102880 8.3432903507 3 0.3464023980 9.4260887426 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.422296506914691 @@ 2 2 -106.352750503973610 @@ 2 3 -106.312958394041672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8918 % Double Excitation Contribution : 8.1082 % ||T1||/||T2|| : 3.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.815341 | | 2 1 | 2 4 | 95 | | 0.462578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.077535 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.083993 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.083915 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6387 % Double Excitation Contribution : 8.3613 % ||T1||/||T2|| : 3.3106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.469448 | | 2 1 | 2 4 | 95 | | 0.783977 | | 2 1 | 4 4 | 97 | | 0.262368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072332 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082734 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.080262 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.191456 Printed all double excitations greater than 0.057832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1463 % Double Excitation Contribution : 7.8537 % ||T1||/||T2|| : 3.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.936052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078764 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.086343 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.091713 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.082738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056049 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2363565930 6.4315900630 2 0.3058883064 8.3236442313 3 0.3458555895 9.4112093258 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.423004199005490 @@ 2 2 -106.353472485600051 @@ 2 3 -106.313505202562155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2371 % Double Excitation Contribution (+/-): 0.7285 % / 2.0344 % ||T1||/||T2|| : 5.9324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.831373 | | 2 1 | 2 4 | 95 | | 0.482339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037307 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041400 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042704 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1012 % Double Excitation Contribution (+/-): 0.7703 % / 2.1286 % ||T1||/||T2|| : 5.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.494577 | | 2 1 | 2 4 | 95 | | 0.798403 | | 2 1 | 4 4 | 97 | | 0.278454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034670 | | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.037653 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039128 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2958 % Double Excitation Contribution (+/-): 0.7281 % / 1.9760 % ||T1||/||T2|| : 5.9983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.960821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.038892 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.042914 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.045347 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.041618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032889 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2370642851 6.4508473444 2 0.3066102880 8.3432903507 3 0.3464023980 9.4260887426 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.422296506914677 @@ 3 2 -106.352750503973581 @@ 3 3 -106.312958394041644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8918 % Double Excitation Contribution : 8.1082 % ||T1||/||T2|| : 3.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.815341 | | 3 1 | 2 4 | 95 | | 0.462578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.077535 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.083993 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.083915 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6387 % Double Excitation Contribution : 8.3613 % ||T1||/||T2|| : 3.3106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.469448 | | 3 1 | 2 4 | 95 | | 0.783977 | | 3 1 | 4 4 | 97 | | 0.262368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072332 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082734 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.080262 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.191456 Printed all double excitations greater than 0.057832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1463 % Double Excitation Contribution : 7.8537 % ||T1||/||T2|| : 3.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.936052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.078764 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.086343 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.091713 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.082738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056049 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2363565930 6.4315900630 2 0.3058883064 8.3236442313 3 0.3458555895 9.4112093258 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.423004199005476 @@ 3 2 -106.353472485600008 @@ 3 3 -106.313505202562141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2371 % Double Excitation Contribution (+/-): 0.7285 % / 2.0344 % ||T1||/||T2|| : 5.9324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.831373 | | 3 1 | 2 4 | 95 | | 0.482339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037307 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041400 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042704 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1012 % Double Excitation Contribution (+/-): 0.7703 % / 2.1286 % ||T1||/||T2|| : 5.7876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.494577 | | 3 1 | 2 4 | 95 | | 0.798403 | | 3 1 | 4 4 | 97 | | 0.278454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034670 | | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.037653 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039128 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2958 % Double Excitation Contribution (+/-): 0.7281 % / 1.9760 % ||T1||/||T2|| : 5.9983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.960821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.038892 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.042914 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.045347 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.041618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032889 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3393041963 9.2329368501 2 0.4441905823 12.0870405984 3 0.4455180073 12.1231616687 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.320056595700080 @@ 4 2 -106.215170209681972 @@ 4 3 -106.213842784734268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0223 % Double Excitation Contribution : 7.9777 % ||T1||/||T2|| : 3.3963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.946586 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.083746 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.092476 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.092838 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.081854 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.058402 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.058402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2727 % Double Excitation Contribution : 7.7273 % ||T1||/||T2|| : 3.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.581951 | | 2 3 | 2 1 | 97 | | 0.319348 | | 3 2 | 1 1 | 65 | | 0.581951 | | 3 2 | 2 1 | 66 | | 0.319348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.015680 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.016938 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.017563 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.035036 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.026305 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.043202 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.034507 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.030327 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.025803 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.015096 | | 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.014131 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.013868 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.015730 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.031132 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.023349 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.037970 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.030561 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.026450 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.022806 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.014067 | | 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.012169 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.012286 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012187 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.018432 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.012384 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.022670 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.016211 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.016426 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.012997 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014120 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.053979 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.046850 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024520 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.020982 | | 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.011177 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.015530 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015730 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.031132 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.023349 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.037970 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030561 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.026450 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.022806 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014067 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.023324 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.026906 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.026362 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.022539 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012187 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012997 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.048492 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.017486 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.053398 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | -0.014120 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.053979 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.046850 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.024520 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.016898 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.020553 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.014295 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014664 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011551 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.015680 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.016938 | | 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.012169 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012286 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.017563 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.035036 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.026305 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043202 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034507 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.030327 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025803 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.015096 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016898 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.020553 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.014295 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014664 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.020982 | | 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | 0.011177 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.015530 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.023324 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.026906 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.026362 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.022539 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.048492 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.017486 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.053398 | | 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.014131 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013868 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011551 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.018432 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.012384 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.022670 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.016211 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192117 Printed all double excitations greater than 0.011119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3682 % Double Excitation Contribution : 7.6318 % ||T1||/||T2|| : 3.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.585687 | | 2 3 | 2 1 | 97 | | 0.314671 | | 3 2 | 1 1 | 65 | | -0.585687 | | 3 2 | 2 1 | 66 | | -0.314671 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.015791 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.017058 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.015608 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.034275 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.026204 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.043268 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.034708 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.030492 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.025972 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.015198 | | 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | 0.014221 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.013961 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.015608 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.031088 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.023408 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.038172 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.030808 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.026710 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.023023 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.014199 | | 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | 0.012303 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.012399 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.012006 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.016009 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.011552 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.021811 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.015839 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016088 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.012769 | | 4 1 1 1 | 2 50 1 4 | 2 218 | 65760 | -0.014247 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.054416 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.047207 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.024700 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.021131 | | 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.011254 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.015637 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.015608 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.031088 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.023408 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.038172 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.030808 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.026710 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.023023 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.014199 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.023024 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.026569 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.026005 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.022209 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012006 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.012769 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.048902 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.017636 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.053840 | | 3 1 2 1 | 18 35 1 3 | 82 147 | 56894 | 0.014247 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.054416 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.047207 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.024700 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.016009 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.019960 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.014136 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.014581 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011472 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.015791 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.017058 | | 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.012303 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.012399 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.015608 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.034275 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.026204 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.043268 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.034708 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.030492 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.025972 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.015198 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.016009 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.019960 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.014136 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014581 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.021131 | | 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.011254 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.015637 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.023024 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.026569 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.026005 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.022209 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.048902 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.017636 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.053840 | | 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.014221 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.013961 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011472 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.016009 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.011552 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021811 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.015839 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192217 Printed all double excitations greater than 0.011050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 96 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3397977221 9.2463663685 2 0.4425856134 12.0433671721 3 0.4453691526 12.1191111272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.319563069962570 @@ 4 2 -106.216775178616373 @@ 4 3 -106.213991639397648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1537 % Double Excitation Contribution (+/-): 0.7773 % / 2.0690 % ||T1||/||T2|| : 5.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.972883 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.041578 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.046267 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.047823 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.042282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9975 % Double Excitation Contribution (+/-): 1.0715 % / 1.9310 % ||T1||/||T2|| : 5.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.586488 | | 2 3 | 2 1 | 97 | | 0.337585 | | 3 2 | 1 1 | 65 | | 0.586488 | | 3 2 | 2 1 | 66 | | 0.337585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007884 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | 0.006936 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.008520 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | 0.007654 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.016934 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.012994 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.021545 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.017324 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.015265 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012998 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.007604 | | 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.007131 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006990 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.010739 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.014974 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.009850 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.011508 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.016877 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.018916 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.014248 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.015340 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.012373 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.013315 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.010823 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.011490 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.007087 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.008187 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.011450 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.008502 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008637 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007030 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007076 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.024921 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.027118 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021888 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023543 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011468 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012328 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.009817 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.010554 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007473 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007811 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014974 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011508 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018916 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015340 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.013315 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011490 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007087 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009886 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.012239 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011901 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.014119 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012600 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013857 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.011062 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011858 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.021735 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.024342 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.007935 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008773 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.024176 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.026820 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | -0.007030 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | 0.007076 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.024921 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.027118 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021888 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023543 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.011468 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.012328 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.007372 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008048 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.010328 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.006997 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.007487 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007241 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007706 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007884 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.006936 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008520 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007654 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.016934 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012994 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021545 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017324 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015265 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012998 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.007604 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.010739 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007372 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010328 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007487 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007706 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.009817 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.010554 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.007473 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.007811 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.009886 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.012239 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.011901 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.014119 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.012600 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013857 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.011062 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011858 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.021735 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.024342 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.007935 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008773 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.024176 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.026820 | | 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.007131 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006990 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008187 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011450 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008502 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008637 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009850 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.016877 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008048 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014248 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.006997 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.012373 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007241 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.010823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.006931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8899 % Double Excitation Contribution (+/-): 1.1075 % / 2.0027 % ||T1||/||T2|| : 5.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.599216 | | 2 3 | 2 1 | 97 | | 0.323027 | | 3 2 | 1 1 | 65 | | -0.599216 | | 3 2 | 2 1 | 66 | | -0.323027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.008077 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (+) 56846 | -0.007103 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.008725 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.008927 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.017913 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.013496 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.022221 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.017791 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.015660 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.013320 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.007793 | | 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | -0.007303 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.007157 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.011330 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.015516 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.010312 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.011878 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.017576 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.019433 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.014799 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.015719 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.012793 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.013599 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.011163 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.011740 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (+) 56987 | 0.007078 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.007243 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.008986 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.011308 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.008223 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008371 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (+) 65760 | -0.007221 | | 4 1 1 1 | 2 50 1 4 | 2 218 | (-) 65760 | 0.007285 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.025596 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.027829 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.022446 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.024145 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.011750 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.012633 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.010053 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.010808 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.007652 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.007998 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.015516 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.011878 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.019433 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.015719 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.013599 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.011740 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.007243 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.009497 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.011813 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.011494 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.013631 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.012165 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.013344 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010630 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011397 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.022355 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.025010 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008166 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.009019 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.024857 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.027535 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (+) 56894 | 0.007221 | | 3 1 2 1 | 18 35 1 3 | 82 147 | (-) 56894 | -0.007285 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.025596 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.027829 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.022446 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.024145 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.011750 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.012633 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.007443 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008127 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.010126 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.007161 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007244 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.007366 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.008077 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (+) 65712 | 0.007103 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.008725 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.008927 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.017913 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.013496 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.022221 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.017791 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015660 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.013320 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.007793 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.011330 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.007443 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.010126 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.007161 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007366 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.010053 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.010808 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.007652 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.007998 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.009497 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.011813 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.011494 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.013631 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.012165 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.013344 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.010630 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.011397 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022355 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.025010 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008166 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.009019 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.024857 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027535 | | 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.007303 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.007157 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.008986 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.011308 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008223 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008371 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.010312 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.017576 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008127 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.014799 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.012793 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007244 | | 4 2 1 2 | 1 19 4 1 | 49 243 | (+) 68957 | 0.007078 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.011163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.007054 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.6593607920180204 Iter. 1: Coupled cluster CCSD energy : -106.6508758056274218 Iter. 2: Coupled cluster CCSD energy : -106.6542332363735426 Iter. 3: Coupled cluster CCSD energy : -106.6563718062226656 Iter. 4: Coupled cluster CCSD energy : -106.6561125097334042 Iter. 5: Coupled cluster CCSD energy : -106.6558824022375092 Iter. 6: Coupled cluster CCSD energy : -106.6558484969920215 Iter. 7: Coupled cluster CCSD energy : -106.6558424043639661 Iter. 8: Coupled cluster CCSD energy : -106.6558438751023346 Iter. 9: Coupled cluster CCSD energy : -106.6558474329789163 Iter. 10: Coupled cluster CCSD energy : -106.6558471806465462 Iter. 11: Coupled cluster CCSD energy : -106.6558473986388549 Iter. 12: Coupled cluster CCSD energy : -106.6558476573870280 Iter. 13: Coupled cluster CCSD energy : -106.6558476061136389 Iter. 14: Coupled cluster CCSD energy : -106.6558475095654472 Iter. 15: Coupled cluster CCSD energy : -106.6558474713202713 Iter. 16: Coupled cluster CCSD energy : -106.6558474934979728 Iter. 17: Coupled cluster CCSD energy : -106.6558474938471051 CCSD energy converged to within 0.10D-07 is -106.655847493847 Final 2-norm of the CC vector function: 7.74239881D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2740190389 Total RSTAR energy: -106.6593607920 Total CCSD energy: -106.6558474938 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1989015032 5.4123852227 2 0.2766380484 7.5277042217 3 0.3117690689 8.4836679189 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.456945990677568 @@ 1 2 -106.379209445463729 @@ 1 3 -106.344078424938289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1096 % Double Excitation Contribution : 4.8904 % ||T1||/||T2|| : 4.4100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.684226 | | 1 1 | 3 4 | 171 | | -0.589037 | | 1 1 | 6 4 | 174 | | -0.195637 | | 1 1 | 7 4 | 175 | | -0.239730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.065214 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.056593 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.048668 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.052868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.195048 Printed all double excitations greater than 0.044228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3002 % Double Excitation Contribution : 4.6998 % ||T1||/||T2|| : 4.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.814240 | | 1 1 | 4 4 | 172 | | 0.458949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.056583 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.060259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.195244 Printed all double excitations greater than 0.043358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5951 % Double Excitation Contribution : 4.4049 % ||T1||/||T2|| : 4.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.691326 | | 1 1 | 3 4 | 171 | | 0.568563 | | 1 1 | 6 4 | 174 | | 0.245189 | | 1 1 | 7 4 | 175 | | 0.255367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.049922 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.051662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041976 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1822392549 4.9589823825 2 0.2710416767 7.3754192011 3 0.3095935832 8.4244699427 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.473608238973640 @@ 1 2 -106.384805817163937 @@ 1 3 -106.346253910600538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6997 % Double Excitation Contribution (+/-): 0.3453 % / 0.9550 % ||T1||/||T2|| : 8.7124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.663203 | | 1 1 | 3 4 | 171 | | -0.613141 | | 1 1 | 7 4 | 175 | | -0.302706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 3 | 176 113 | (+) 15513 | -0.005789 | | 1 1 1 1 | 14 1 4 3 | 182 113 | (+) 16584 | -0.006577 | | 1 1 1 1 | 30 1 4 3 | 198 113 | (+) 19616 | -0.004702 | | 1 1 1 1 | 8 3 4 3 | 176 115 | (+) 15515 | 0.005243 | | 1 1 1 1 | 14 3 4 3 | 182 115 | (+) 16586 | 0.005999 | | 1 1 1 1 | 1 8 4 3 | 169 120 | (-) 14316 | -0.007118 | | 1 1 1 1 | 3 8 4 3 | 171 120 | (-) 14655 | 0.006365 | | 1 1 1 1 | 1 14 4 3 | 169 126 | (-) 14322 | -0.007970 | | 1 1 1 1 | 3 14 4 3 | 171 126 | (-) 14661 | 0.007183 | | 1 1 1 1 | 1 15 4 3 | 169 127 | (-) 14323 | 0.004785 | | 1 1 1 1 | 1 23 4 3 | 169 135 | (-) 14331 | -0.005361 | | 1 1 1 1 | 3 23 4 3 | 171 135 | (-) 14670 | 0.004828 | | 1 1 1 1 | 1 25 4 3 | 169 137 | (-) 14333 | -0.005089 | | 1 1 1 1 | 3 25 4 3 | 171 137 | (-) 14672 | 0.004683 | | 1 1 1 1 | 1 31 4 3 | 169 143 | (-) 14339 | -0.004825 | | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.004836 | | 1 1 1 1 | 6 1 4 4 | 174 169 | (-) 15220 | -0.008326 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.015693 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.021730 | | 1 1 1 1 | 18 1 4 4 | 186 169 | (-) 17374 | 0.012996 | | 1 1 1 1 | 21 1 4 4 | 189 169 | (-) 17935 | -0.011913 | | 1 1 1 1 | 24 1 4 4 | 192 169 | (-) 18505 | -0.005497 | | 1 1 1 1 | 26 1 4 4 | 194 169 | (-) 18890 | 0.006419 | | 1 1 1 1 | 28 1 4 4 | 196 169 | (-) 19279 | 0.009694 | | 1 1 1 1 | 33 1 4 4 | 201 169 | (-) 20269 | -0.004946 | | 1 1 1 1 | 6 3 4 4 | 174 171 | (-) 15222 | 0.008363 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.012073 | | 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | -0.019038 | | 1 1 1 1 | 18 3 4 4 | 186 171 | (-) 17376 | -0.011637 | | 1 1 1 1 | 21 3 4 4 | 189 171 | (-) 17937 | 0.010815 | | 1 1 1 1 | 24 3 4 4 | 192 171 | (-) 18507 | 0.004674 | | 1 1 1 1 | 26 3 4 4 | 194 171 | (-) 18892 | -0.006322 | | 1 1 1 1 | 28 3 4 4 | 196 171 | (-) 19281 | -0.008746 | | 1 1 1 1 | 33 3 4 4 | 201 171 | (-) 20271 | 0.004799 | | 1 1 1 1 | 7 6 4 4 | 175 174 | (-) 15399 | -0.006844 | | 1 1 1 1 | 13 6 4 4 | 181 174 | (-) 16464 | -0.005403 | | 1 1 1 1 | 13 7 4 4 | 181 175 | (-) 16465 | -0.007756 | | 1 1 1 1 | 18 7 4 4 | 186 175 | (-) 17380 | -0.005217 | | 1 1 1 1 | 21 7 4 4 | 189 175 | (-) 17941 | 0.004925 | | 2 1 2 1 | 1 1 1 4 | 225 169 | (-) 25369 | -0.004632 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (+) 25594 | -0.008055 | | 2 1 2 1 | 2 1 1 4 | 226 169 | (-) 25594 | -0.010566 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (+) 25820 | 0.006568 | | 2 1 2 1 | 3 1 1 4 | 227 169 | (-) 25820 | 0.007956 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (+) 26047 | -0.011371 | | 2 1 2 1 | 4 1 1 4 | 228 169 | (-) 26047 | -0.014797 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (+) 26734 | -0.009908 | | 2 1 2 1 | 7 1 1 4 | 231 169 | (-) 26734 | -0.012248 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (+) 26965 | -0.009158 | | 2 1 2 1 | 8 1 1 4 | 232 169 | (-) 26965 | -0.011900 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (+) 27430 | -0.008324 | | 2 1 2 1 | 10 1 1 4 | 234 169 | (-) 27430 | -0.010631 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (+) 27899 | -0.005376 | | 2 1 2 1 | 12 1 1 4 | 236 169 | (-) 27899 | -0.007337 | | 2 1 2 1 | 14 1 1 4 | 238 169 | (-) 28372 | -0.005578 | | 2 1 2 1 | 17 1 1 4 | 241 169 | (-) 29089 | -0.005788 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (+) 25596 | 0.006886 | | 2 1 2 1 | 2 3 1 4 | 226 171 | (-) 25596 | 0.009826 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (+) 25822 | -0.005603 | | 2 1 2 1 | 3 3 1 4 | 227 171 | (-) 25822 | -0.007018 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (+) 26049 | 0.010177 | | 2 1 2 1 | 4 3 1 4 | 228 171 | (-) 26049 | 0.014042 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (+) 26736 | 0.008406 | | 2 1 2 1 | 7 3 1 4 | 231 171 | (-) 26736 | 0.010712 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (+) 26967 | 0.008762 | | 2 1 2 1 | 8 3 1 4 | 232 171 | (-) 26967 | 0.011670 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (+) 27432 | 0.007422 | | 2 1 2 1 | 10 3 1 4 | 234 171 | (-) 27432 | 0.009708 | | 2 1 2 1 | 12 3 1 4 | 236 171 | (-) 27901 | 0.006303 | | 2 1 2 1 | 14 3 1 4 | 238 171 | (-) 28374 | 0.005490 | | 2 1 2 1 | 17 3 1 4 | 241 171 | (-) 29091 | 0.005198 | | 2 1 2 1 | 2 7 1 4 | 226 175 | (-) 25600 | 0.004717 | | 2 1 2 1 | 4 7 1 4 | 228 175 | (-) 26053 | 0.006941 | | 2 1 2 1 | 7 7 1 4 | 231 175 | (-) 26740 | 0.004681 | | 2 1 2 1 | 8 7 1 4 | 232 175 | (-) 26971 | 0.006044 | | 3 1 3 1 | 1 1 1 4 | 256 169 | (-) 32809 | -0.004632 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (+) 33065 | -0.008055 | | 3 1 3 1 | 2 1 1 4 | 257 169 | (-) 33065 | -0.010566 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (+) 33322 | 0.006568 | | 3 1 3 1 | 3 1 1 4 | 258 169 | (-) 33322 | 0.007956 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (+) 33580 | -0.011371 | | 3 1 3 1 | 4 1 1 4 | 259 169 | (-) 33580 | -0.014797 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (+) 34360 | -0.009908 | | 3 1 3 1 | 7 1 1 4 | 262 169 | (-) 34360 | -0.012248 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (+) 34622 | -0.009158 | | 3 1 3 1 | 8 1 1 4 | 263 169 | (-) 34622 | -0.011900 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (+) 35149 | -0.008324 | | 3 1 3 1 | 10 1 1 4 | 265 169 | (-) 35149 | -0.010631 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (+) 35680 | -0.005376 | | 3 1 3 1 | 12 1 1 4 | 267 169 | (-) 35680 | -0.007337 | | 3 1 3 1 | 14 1 1 4 | 269 169 | (-) 36215 | -0.005578 | | 3 1 3 1 | 17 1 1 4 | 272 169 | (-) 37025 | -0.005788 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (+) 33067 | 0.006886 | | 3 1 3 1 | 2 3 1 4 | 257 171 | (-) 33067 | 0.009826 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (+) 33324 | -0.005603 | | 3 1 3 1 | 3 3 1 4 | 258 171 | (-) 33324 | -0.007018 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (+) 33582 | 0.010177 | | 3 1 3 1 | 4 3 1 4 | 259 171 | (-) 33582 | 0.014042 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (+) 34362 | 0.008406 | | 3 1 3 1 | 7 3 1 4 | 262 171 | (-) 34362 | 0.010712 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (+) 34624 | 0.008762 | | 3 1 3 1 | 8 3 1 4 | 263 171 | (-) 34624 | 0.011670 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (+) 35151 | 0.007422 | | 3 1 3 1 | 10 3 1 4 | 265 171 | (-) 35151 | 0.009708 | | 3 1 3 1 | 12 3 1 4 | 267 171 | (-) 35682 | 0.006303 | | 3 1 3 1 | 14 3 1 4 | 269 171 | (-) 36217 | 0.005490 | | 3 1 3 1 | 17 3 1 4 | 272 171 | (-) 37027 | 0.005198 | | 3 1 3 1 | 2 7 1 4 | 257 175 | (-) 33071 | 0.004717 | | 3 1 3 1 | 4 7 1 4 | 259 175 | (-) 33586 | 0.006941 | | 3 1 3 1 | 7 7 1 4 | 262 175 | (-) 34366 | 0.004681 | | 3 1 3 1 | 8 7 1 4 | 263 175 | (-) 34628 | 0.006044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.004561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5271 % Double Excitation Contribution (+/-): 0.3602 % / 1.1127 % ||T1||/||T2|| : 8.1789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.791217 | | 1 1 | 4 4 | 172 | | 0.482828 | | 1 1 | 6 4 | 174 | | -0.230829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.024923 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.028169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4628 % Double Excitation Contribution (+/-): 0.3692 % / 1.1680 % ||T1||/||T2|| : 8.0032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.731917 | | 1 1 | 3 4 | 171 | | 0.540596 | | 1 1 | 6 4 | 174 | | 0.230549 | | 1 1 | 7 4 | 175 | | 0.274878 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.032302 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.031066 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.027418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024797 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2694856953 7.3330787926 2 0.3427899855 9.3277899982 3 0.3782892004 10.2937727756 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.386361798595388 @@ 2 2 -106.313057508367123 @@ 2 3 -106.277558293409314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4213 % Double Excitation Contribution : 4.5787 % ||T1||/||T2|| : 4.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.776122 | | 2 1 | 2 4 | 95 | | 0.530119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.052060 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.055291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4246 % Double Excitation Contribution : 4.5754 % ||T1||/||T2|| : 4.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.559034 | | 2 1 | 2 4 | 95 | | 0.734176 | | 2 1 | 4 4 | 97 | | 0.292625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.049892 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.051379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3798 % Double Excitation Contribution : 4.6202 % ||T1||/||T2|| : 4.5436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.941213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.049880 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.063052 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.068487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042989 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671320991 7.2690341821 2 0.3411156143 9.2822280408 3 0.3765083946 10.2453145834 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.388715394794687 @@ 2 2 -106.314731879546159 @@ 2 3 -106.279339099258280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5226 % Double Excitation Contribution (+/-): 0.3416 % / 1.1358 % ||T1||/||T2|| : 8.1662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.771680 | | 2 1 | 2 4 | 95 | | 0.551952 | | 2 1 | 4 4 | 97 | | 0.212415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025699 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.027503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4860 % Double Excitation Contribution (+/-): 0.3593 % / 1.1547 % ||T1||/||T2|| : 8.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.589224 | | 2 1 | 2 4 | 95 | | 0.725446 | | 2 1 | 4 4 | 97 | | 0.306828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.025436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4930 % Double Excitation Contribution (+/-): 0.3549 % / 1.1520 % ||T1||/||T2|| : 8.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.952219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.024686 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.030983 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.034022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024552 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2694856953 7.3330787926 2 0.3427899855 9.3277899982 3 0.3782892004 10.2937727756 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.386361798595388 @@ 3 2 -106.313057508367137 @@ 3 3 -106.277558293409257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4213 % Double Excitation Contribution : 4.5787 % ||T1||/||T2|| : 4.5651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.776122 | | 3 1 | 2 4 | 95 | | 0.530119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.052060 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.055291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4246 % Double Excitation Contribution : 4.5754 % ||T1||/||T2|| : 4.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.559034 | | 3 1 | 2 4 | 95 | | 0.734176 | | 3 1 | 4 4 | 97 | | 0.292625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.049892 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.051379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195371 Printed all double excitations greater than 0.042780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3798 % Double Excitation Contribution : 4.6202 % ||T1||/||T2|| : 4.5436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.941213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.049880 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.063052 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.068487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042989 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671320991 7.2690341821 2 0.3411156143 9.2822280408 3 0.3765083946 10.2453145834 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.388715394794687 @@ 3 2 -106.314731879546173 @@ 3 3 -106.279339099258223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5226 % Double Excitation Contribution (+/-): 0.3416 % / 1.1358 % ||T1||/||T2|| : 8.1662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.771680 | | 3 1 | 2 4 | 95 | | 0.551952 | | 3 1 | 4 4 | 97 | | 0.212415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.025699 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.027503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4860 % Double Excitation Contribution (+/-): 0.3593 % / 1.1547 % ||T1||/||T2|| : 8.0654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.589224 | | 3 1 | 2 4 | 95 | | 0.725446 | | 3 1 | 4 4 | 97 | | 0.306828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.025436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4930 % Double Excitation Contribution (+/-): 0.3549 % / 1.1520 % ||T1||/||T2|| : 8.0844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.952219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.024686 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.030983 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.034022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024552 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3730333821 10.1507546838 2 0.4787601309 13.0277258667 3 0.4803959593 13.0722390223 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.282814111734638 @@ 4 2 -106.177087362934429 @@ 4 3 -106.175451534513201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4189 % Double Excitation Contribution : 4.5811 % ||T1||/||T2|| : 4.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.960293 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.051947 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.063467 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.067807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195365 Printed all double excitations greater than 0.042807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6530 % Double Excitation Contribution : 4.3470 % ||T1||/||T2|| : 4.6909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.549364 | | 2 3 | 2 1 | 97 | | 0.371772 | | 3 2 | 1 1 | 65 | | 0.549364 | | 3 2 | 2 1 | 66 | | 0.371772 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009580 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009515 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009515 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009580 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | 0.011965 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013286 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | 0.008478 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | -0.010043 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.021482 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.016704 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.030005 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.025572 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | -0.024453 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | -0.021990 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | -0.012603 | | 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.012799 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | -0.009543 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012518 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | -0.008699 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.018003 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.013959 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.024341 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.020898 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | -0.019142 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | -0.017385 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | -0.010655 | | 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.009618 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009751 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.011634 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010322 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.015498 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.011124 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.021028 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.016381 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | -0.017329 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | -0.014484 | | 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | -0.008956 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030338 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.031018 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018031 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015520 | | 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.008413 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.012048 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.008699 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.018003 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.013959 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024341 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.020898 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019142 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017385 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.010655 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.014016 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.017528 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020282 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019913 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011634 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010322 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014484 | | 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | -0.008956 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.020636 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.008446 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | 0.025277 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.030338 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.031018 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.018031 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | 0.008777 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.013563 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | 0.009358 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.017652 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.013297 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | -0.014106 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | -0.011542 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.011965 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013286 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.008478 | | 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.009618 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009751 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.010043 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.021482 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.016704 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.030005 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.025572 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024453 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021990 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.012603 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013563 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.009358 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017652 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.013297 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.014106 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.015520 | | 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | 0.008413 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012048 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.014016 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | 0.017528 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.020282 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.019913 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020636 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.008446 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025277 | | 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.012799 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.009543 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012518 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008777 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011542 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.015498 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.011124 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.021028 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.016381 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.017329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.008340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7913 % Double Excitation Contribution : 4.2087 % ||T1||/||T2|| : 4.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.553270 | | 2 3 | 2 1 | 97 | | 0.368344 | | 3 2 | 1 1 | 65 | | -0.553270 | | 3 2 | 2 1 | 66 | | -0.368344 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | 0.009666 | | 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | 0.009666 | | 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009666 | | 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009666 | | 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012023 | | 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | -0.013364 | | 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.008530 | | 4 1 1 1 | 7 36 1 3 | 7 148 | 56945 | 0.008640 | | 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | 0.020614 | | 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | -0.016441 | | 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | 0.029808 | | 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | 0.025604 | | 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.024463 | | 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.022061 | | 4 1 1 1 | 2 36 2 3 | 18 148 | 56956 | 0.012652 | | 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | 0.012833 | | 4 1 1 1 | 5 36 2 3 | 21 148 | 56959 | 0.009578 | | 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | 0.012573 | | 4 1 1 1 | 6 36 3 3 | 38 148 | 56976 | 0.008640 | | 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | 0.017951 | | 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | -0.013957 | | 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | 0.024402 | | 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | 0.021005 | | 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.019264 | | 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.017515 | | 4 1 1 1 | 1 36 4 3 | 49 148 | 56987 | 0.010735 | | 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | 0.009702 | | 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | 0.009836 | | 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | -0.011527 | | 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | 0.010219 | | 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | 0.013020 | | 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | -0.010113 | | 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | 0.019936 | | 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | 0.015884 | | 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016842 | | 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014173 | | 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | 0.008762 | | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.030574 | | 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.031240 | | 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.018160 | | 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.015623 | | 4 1 1 1 | 6 50 2 4 | 22 218 | 65780 | 0.008469 | | 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.012127 | | 4 1 1 1 | 5 50 4 4 | 53 218 | 65811 | -0.008640 | | 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.017951 | | 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.013957 | | 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.024402 | | 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.021005 | | 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.019264 | | 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.017515 | | 4 1 1 1 | 16 50 4 4 | 64 218 | 65822 | -0.010735 | | 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.013948 | | 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.017451 | | 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.020158 | | 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.019734 | | 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.011527 | | 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010219 | | 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.014173 | | 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | -0.008762 | | 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | 0.020804 | | 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | -0.008508 | | 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.025483 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.030574 | | 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | -0.031240 | | 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | -0.018160 | | 3 1 2 1 | 4 37 1 3 | 68 149 | 57132 | -0.008662 | | 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | 0.013020 | | 3 1 2 1 | 10 38 1 3 | 74 150 | 57264 | -0.009085 | | 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | 0.017198 | | 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | 0.013103 | | 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013951 | | 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011455 | | 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.012023 | | 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.013364 | | 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.008530 | | 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.009702 | | 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009836 | | 3 1 2 1 | 20 50 1 4 | 84 218 | 65842 | -0.008640 | | 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.020614 | | 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.016441 | | 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.029808 | | 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.025604 | | 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.024463 | | 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.022061 | | 3 1 2 1 | 31 50 1 4 | 95 218 | 65853 | -0.012652 | | 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.013020 | | 3 1 2 1 | 25 52 1 4 | 89 220 | 66099 | 0.009085 | | 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.017198 | | 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.013103 | | 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013951 | | 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | 0.015623 | | 2 1 3 1 | 7 35 1 3 | 102 147 | 56914 | -0.008469 | | 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | -0.012127 | | 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | 0.013948 | | 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.017451 | | 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | -0.020158 | | 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | -0.019734 | | 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.020804 | | 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.008508 | | 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.025483 | | 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.012833 | | 2 1 3 1 | 3 50 1 4 | 98 218 | 65856 | -0.009578 | | 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012573 | | 2 1 3 1 | 19 51 1 4 | 114 219 | 65998 | 0.008662 | | 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011455 | | 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.013020 | | 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.010113 | | 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019936 | | 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.015884 | | 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.008206 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3731585995 10.1541620216 2 0.4752846124 12.9331521973 3 0.4799863660 13.0610934205 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.282688894372313 @@ 4 2 -106.180562881441205 @@ 4 3 -106.175861127857672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4541 % Double Excitation Contribution (+/-): 0.3736 % / 1.1724 % ||T1||/||T2|| : 7.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.975602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.026078 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.032179 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.034428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution (+/-): 0.4163 % / 1.0485 % ||T1||/||T2|| : 8.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.539453 | | 2 3 | 2 1 | 97 | | 0.389961 | | 3 2 | 1 1 | 65 | | 0.539453 | | 3 2 | 2 1 | 66 | | 0.389961 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.005865 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006518 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009966 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.007968 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.014496 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.012471 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.011952 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.010780 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | 0.006179 | | 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.006286 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006150 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.005026 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.008140 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.005028 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.006571 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009288 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011666 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.008573 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.010155 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.007652 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.009324 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.007130 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.008504 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | 0.005216 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005206 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006123 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005434 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006719 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.005299 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.010427 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.008430 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.008932 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.007566 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.012911 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.014953 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013164 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015245 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007532 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.008856 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006508 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007626 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005125 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.005915 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008140 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.006571 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.011666 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010155 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009324 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008504 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.005216 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.006012 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.007535 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.007633 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.009388 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.009089 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010774 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008989 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010504 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.005206 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006123 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005434 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007566 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.008760 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.010217 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.010723 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.012502 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.012911 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.014953 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.013164 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.015245 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.007532 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.008856 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.005401 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005621 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.008535 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.005431 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.006746 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.005740 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.007189 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | -0.004994 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | 0.005982 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.005865 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006518 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009966 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.007968 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.014496 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.012471 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011952 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010780 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.006179 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005026 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005401 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008535 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.006746 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.007189 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006508 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007626 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005125 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.005915 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.006012 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.007535 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.007633 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.009388 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.009089 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.010774 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.008989 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.010504 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.008760 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010217 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.010723 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012502 | | 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.006286 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006150 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005982 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006719 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.005299 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010427 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008430 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008932 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.005028 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009288 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005621 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.008573 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005431 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007652 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005740 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007130 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.004994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.004841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4809 % Double Excitation Contribution (+/-): 0.4281 % / 1.0911 % ||T1||/||T2|| : 8.0515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.559162 | | 2 3 | 2 1 | 97 | | 0.375025 | | 3 2 | 1 1 | 65 | | -0.559162 | | 3 2 | 2 1 | 66 | | -0.375025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006089 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.006758 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.005059 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.010858 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.008460 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.015227 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.013004 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.012447 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.011203 | | 4 1 1 1 | 2 36 2 3 | 18 148 | (-) 56956 | -0.006420 | | 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | -0.006528 | | 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | -0.006386 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.005438 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.008535 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.005374 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.006869 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.009875 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.012133 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.009081 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.010542 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.008083 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009637 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007515 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008793 | | 4 1 1 1 | 1 36 4 3 | 49 148 | (-) 56987 | -0.005398 | | 4 1 1 1 | 6 36 4 3 | 54 148 | (-) 56992 | -0.004940 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | -0.004983 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.005868 | | 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | -0.005212 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.007635 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.005540 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.010482 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.008251 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008739 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007334 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.013374 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.015464 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.013634 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.015790 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.007804 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009177 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006738 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007899 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005312 | | 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.006130 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.008535 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.006869 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.012133 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.010542 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009637 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008793 | | 4 1 1 1 | 16 50 4 4 | 64 218 | (-) 65822 | 0.005398 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.005738 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.007199 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.007310 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.008970 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.008702 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.010293 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.008588 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.010055 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.004983 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.005868 | | 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005212 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007334 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.009076 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.010562 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.011110 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.012918 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.013374 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.015464 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.013634 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.015790 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.007804 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.009177 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.005392 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.005733 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.008355 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.005451 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.006489 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005833 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006908 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (+) 57271 | 0.005009 | | 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005710 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006089 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006758 | | 3 1 2 1 | 5 50 1 4 | 69 218 | (-) 65827 | 0.004940 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.005059 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.010858 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.008460 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.015227 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.013004 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.012447 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.011203 | | 3 1 2 1 | 31 50 1 4 | 95 218 | (-) 65853 | 0.006420 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.005438 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.005392 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.008355 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.006489 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006908 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.006738 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.007899 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | -0.005312 | | 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | 0.006130 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.005738 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.007199 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.007310 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.008970 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.008702 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.010293 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.008588 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.010055 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.009076 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.010562 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.011110 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.012918 | | 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.006528 | | 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006386 | | 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005710 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.007635 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.005540 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.010482 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.008251 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008739 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.005374 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.009875 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005733 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.009081 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.005451 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.008083 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005833 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007515 | | 2 2 3 2 | 13 14 1 1 | 108 238 | (+) 68386 | 0.005009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198475 Printed all double excitations greater than 0.004930 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -106.6558474938471051 Iter. 1: Coupled cluster CC3 energy : -106.6667990969511948 Iter. 2: Coupled cluster CC3 energy : -106.6661766139562246 Iter. 3: Coupled cluster CC3 energy : -106.6662919772574725 Iter. 4: Coupled cluster CC3 energy : -106.6663744132784899 Iter. 5: Coupled cluster CC3 energy : -106.6663976510710512 Iter. 6: Coupled cluster CC3 energy : -106.6663890185798351 Iter. 7: Coupled cluster CC3 energy : -106.6663934179118485 Iter. 8: Coupled cluster CC3 energy : -106.6663955444431480 Iter. 9: Coupled cluster CC3 energy : -106.6663947943103494 Iter. 10: Coupled cluster CC3 energy : -106.6663949310087247 Iter. 11: Coupled cluster CC3 energy : -106.6663949374892155 CC3 energy converged to within 0.10D-07 is -106.666394937489 Final 2-norm of the CC vector function: 1.91340487D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.2740190389 Total RSTAR energy: -106.6558474938 Total CC3 energy: -106.6663949375 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87940 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.311769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1958774895 5.3300976240 2 0.2748799404 7.4798636706 3 0.3105041251 8.4492470472 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.470517448022008 @@ 1 2 -106.391514997062302 @@ 1 3 -106.355890812375563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5514 % Double Excitation Contribution : 9.4486 % ||T1||/||T2|| : 3.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.666788 | | 1 1 | 3 4 | 171 | | -0.577389 | | 1 1 | 6 4 | 174 | | -0.190978 | | 1 1 | 7 4 | 175 | | -0.235524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.118641 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.093464 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.065225 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.085437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3374 % Double Excitation Contribution : 8.6626 % ||T1||/||T2|| : 3.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.793699 | | 1 1 | 4 4 | 172 | | 0.454810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.065945 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.074697 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.091245 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.081147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9431 % Double Excitation Contribution : 8.0569 % ||T1||/||T2|| : 3.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.677799 | | 1 1 | 3 4 | 171 | | 0.556687 | | 1 1 | 6 4 | 174 | | 0.240698 | | 1 1 | 7 4 | 175 | | 0.252420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.060779 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060074 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.069363 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.084687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191774 Printed all double excitations greater than 0.056769 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195879 5.330150 2 0.274880 7.479867 3 0.310502 8.449198 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.355892632090388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5514 % Double Excitation Contribution : 9.4486 % ||T1||/||T2|| : 3.0957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.666788 | | 1 1 | 3 4 | 171 | | -0.577389 | | 1 1 | 6 4 | 174 | | -0.190978 | | 1 1 | 7 4 | 175 | | -0.235524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.118641 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.093464 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.065225 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.085437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190317 Printed all double excitations greater than 0.061477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3374 % Double Excitation Contribution : 8.6626 % ||T1||/||T2|| : 3.2471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.793699 | | 1 1 | 4 4 | 172 | | 0.454809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.065945 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.074697 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.091245 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.081147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.191141 Printed all double excitations greater than 0.058865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9431 % Double Excitation Contribution : 8.0569 % ||T1||/||T2|| : 3.3781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.677798 | | 1 1 | 3 4 | 171 | | 0.556687 | | 1 1 | 6 4 | 174 | | 0.240698 | | 1 1 | 7 4 | 175 | | 0.252420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.060779 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.060074 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.069363 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.084687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191774 Printed all double excitations greater than 0.056769 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195941 5.331830 2 0.274908 7.480633 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.391486729216140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6835 % Double Excitation Contribution : 9.3165 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.667293 | | 1 1 | 3 4 | 171 | | -0.577759 | | 1 1 | 6 4 | 174 | | -0.191069 | | 1 1 | 7 4 | 175 | | -0.235673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.117125 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.092526 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.064921 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.084650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4439 % Double Excitation Contribution : 8.5561 % ||T1||/||T2|| : 3.2692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.794212 | | 1 1 | 4 4 | 172 | | 0.454977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.065042 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.073743 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.090390 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.080764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058502 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196058 5.335021 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196058 5.335019 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.470336598797289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9408 % Double Excitation Contribution : 9.0592 % ||T1||/||T2|| : 3.1684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.668140 | | 1 1 | 3 4 | 171 | | -0.578513 | | 1 1 | 6 4 | 174 | | -0.191438 | | 1 1 | 7 4 | 175 | | -0.236069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.114141 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.090669 | | 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.064288 | | 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.083108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.190726 Printed all double excitations greater than 0.060197 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.309594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1843014731 5.0150981963 2 0.2709235426 7.3722046101 3 0.3085922337 8.3972218341 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.482093464340920 @@ 1 2 -106.395471394857964 @@ 1 3 -106.357802703837763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8271 % Double Excitation Contribution (+/-): 0.6013 % / 1.5716 % ||T1||/||T2|| : 6.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.663122 | | 1 1 | 3 4 | 171 | | -0.609168 | | 1 1 | 7 4 | 175 | | -0.298483 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.030234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2322 % Double Excitation Contribution (+/-): 0.6676 % / 2.1002 % ||T1||/||T2|| : 5.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789880 | | 1 1 | 4 4 | 172 | | 0.480424 | | 1 1 | 6 4 | 174 | | -0.220859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.033672 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.040649 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041875 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.039040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0069 % Double Excitation Contribution (+/-): 0.7114 % / 2.2817 % ||T1||/||T2|| : 5.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.720928 | | 1 1 | 3 4 | 171 | | 0.542000 | | 1 1 | 6 4 | 174 | | 0.231307 | | 1 1 | 7 4 | 175 | | 0.274731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.060728 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.053144 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.038140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196984 Printed all double excitations greater than 0.034601 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184293 5.014879 2 0.270915 7.371961 3 0.308583 8.396962 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.357812259798450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8271 % Double Excitation Contribution (+/-): 0.6013 % / 1.5716 % ||T1||/||T2|| : 6.7098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.663128 | | 1 1 | 3 4 | 171 | | -0.609166 | | 1 1 | 7 4 | 175 | | -0.298481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.030234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2322 % Double Excitation Contribution (+/-): 0.6676 % / 2.1002 % ||T1||/||T2|| : 5.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.789881 | | 1 1 | 4 4 | 172 | | 0.480425 | | 1 1 | 6 4 | 174 | | -0.220858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.033672 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.040649 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041875 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.039040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0069 % Double Excitation Contribution (+/-): 0.7114 % / 2.2817 % ||T1||/||T2|| : 5.6930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.720923 | | 1 1 | 3 4 | 171 | | 0.542005 | | 1 1 | 6 4 | 174 | | 0.231308 | | 1 1 | 7 4 | 175 | | 0.274734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.060728 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.053144 | | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.038140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196984 Printed all double excitations greater than 0.034601 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184244 5.013546 2 0.270915 7.371975 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.395479819436275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8480 % Double Excitation Contribution (+/-): 0.5949 % / 1.5571 % ||T1||/||T2|| : 6.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.663219 | | 1 1 | 3 4 | 171 | | -0.609221 | | 1 1 | 7 4 | 175 | | -0.298457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.030065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2693 % Double Excitation Contribution (+/-): 0.6593 % / 2.0714 % ||T1||/||T2|| : 5.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.790057 | | 1 1 | 4 4 | 172 | | 0.480395 | | 1 1 | 6 4 | 174 | | -0.220965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.033162 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.040078 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.041425 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.038826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.033050 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184132 5.010478 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184131 5.010456 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.482264061539766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.5816 % / 1.5265 % ||T1||/||T2|| : 6.8145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.663218 | | 1 1 | 3 4 | 171 | | -0.609431 | | 1 1 | 7 4 | 175 | | -0.298648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029038 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.378289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2684475917 7.3048305580 2 0.3415788610 9.2948336246 3 0.3771386319 10.2624642138 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.397947345788822 @@ 2 2 -106.324816076490904 @@ 2 3 -106.289256305560983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.758825 | | 2 1 | 2 4 | 95 | | 0.520417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066849 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079215 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086914 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3768 % Double Excitation Contribution : 8.6232 % ||T1||/||T2|| : 3.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.544828 | | 2 1 | 2 4 | 95 | | 0.718627 | | 2 1 | 4 4 | 97 | | 0.288254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063684 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073612 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191182 Printed all double excitations greater than 0.058731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6207 % Double Excitation Contribution : 8.3793 % ||T1||/||T2|| : 3.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.922329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074517 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088064 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100032 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191437 Printed all double excitations greater than 0.057894 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268448 7.304851 2 0.341579 9.294845 3 0.377140 10.262509 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.289254654373423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3920 % Double Excitation Contribution : 8.6080 % ||T1||/||T2|| : 3.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.758824 | | 2 1 | 2 4 | 95 | | 0.520418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066847 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079214 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086912 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3768 % Double Excitation Contribution : 8.6232 % ||T1||/||T2|| : 3.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.544827 | | 2 1 | 2 4 | 95 | | 0.718627 | | 2 1 | 4 4 | 97 | | 0.288255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063682 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073613 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191182 Printed all double excitations greater than 0.058731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6237 % Double Excitation Contribution : 8.3763 % ||T1||/||T2|| : 3.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.922348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074491 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088038 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100009 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.057884 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268471 7.305476 2 0.341604 9.295526 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.324790638528398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5041 % Double Excitation Contribution : 8.4959 % ||T1||/||T2|| : 3.2818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.759309 | | 2 1 | 2 4 | 95 | | 0.520741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.065881 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.078149 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086010 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.191316 Printed all double excitations greater than 0.058295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.545244 | | 2 1 | 2 4 | 95 | | 0.719045 | | 2 1 | 4 4 | 97 | | 0.288335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.062966 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.060440 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.072784 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079260 | | 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.068952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268515 7.306666 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.397879896526703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7100 % Double Excitation Contribution : 8.2900 % ||T1||/||T2|| : 3.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.760277 | | 2 1 | 2 4 | 95 | | 0.521169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.064131 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076203 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.084340 | | 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.074800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.191531 Printed all double excitations greater than 0.057585 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.376508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666975489 7.2572094720 2 0.3402632346 9.2590336099 3 0.3758987234 10.2287245864 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.399697388553037 @@ 2 2 -106.326131702863336 @@ 2 3 -106.290496214092514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1675 % Double Excitation Contribution (+/-): 0.6264 % / 2.2061 % ||T1||/||T2|| : 5.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.768766 | | 2 1 | 2 4 | 95 | | 0.546488 | | 2 1 | 4 4 | 97 | | 0.209353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.6835 % / 2.2467 % ||T1||/||T2|| : 5.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.579524 | | 2 1 | 2 4 | 95 | | 0.723798 | | 2 1 | 4 4 | 97 | | 0.305783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035785 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039500 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1936 % Double Excitation Contribution (+/-): 0.6505 % / 2.1559 % ||T1||/||T2|| : 5.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.947121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033505 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266692 7.257060 2 0.340258 9.258879 3 0.375893 10.228580 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.290501519376448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1675 % Double Excitation Contribution (+/-): 0.6264 % / 2.2061 % ||T1||/||T2|| : 5.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.768772 | | 2 1 | 2 4 | 95 | | 0.546482 | | 2 1 | 4 4 | 97 | | 0.209350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.6835 % / 2.2467 % ||T1||/||T2|| : 5.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.579515 | | 2 1 | 2 4 | 95 | | 0.723803 | | 2 1 | 4 4 | 97 | | 0.305785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035786 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039501 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1936 % Double Excitation Contribution (+/-): 0.6505 % / 2.1559 % ||T1||/||T2|| : 5.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.947121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 | | 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033505 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266705 7.257407 2 0.340279 9.259463 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.326115933241056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2057 % Double Excitation Contribution (+/-): 0.6191 % / 2.1752 % ||T1||/||T2|| : 5.8980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.768870 | | 2 1 | 2 4 | 95 | | 0.546667 | | 2 1 | 4 4 | 97 | | 0.209398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039093 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043274 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1093 % Double Excitation Contribution (+/-): 0.6750 % / 2.2157 % ||T1||/||T2|| : 5.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.579804 | | 2 1 | 2 4 | 95 | | 0.723849 | | 2 1 | 4 4 | 97 | | 0.305760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035337 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039120 | | 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034004 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266731 7.258110 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.399664290481041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.6055 % / 2.1176 % ||T1||/||T2|| : 5.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.769151 | | 2 1 | 2 4 | 95 | | 0.546818 | | 2 1 | 4 4 | 97 | | 0.209485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038050 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042386 | | 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.378289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2684475917 7.3048305580 2 0.3415788610 9.2948336246 3 0.3771386319 10.2624642138 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.397947345788822 @@ 3 2 -106.324816076490919 @@ 3 3 -106.289256305560897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3919 % Double Excitation Contribution : 8.6081 % ||T1||/||T2|| : 3.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.758825 | | 3 1 | 2 4 | 95 | | 0.520417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066849 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079215 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086914 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3768 % Double Excitation Contribution : 8.6232 % ||T1||/||T2|| : 3.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.544828 | | 3 1 | 2 4 | 95 | | 0.718627 | | 3 1 | 4 4 | 97 | | 0.288254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063684 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073612 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191182 Printed all double excitations greater than 0.058731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6207 % Double Excitation Contribution : 8.3793 % ||T1||/||T2|| : 3.3067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.922329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074517 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088064 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100032 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191437 Printed all double excitations greater than 0.057894 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268448 7.304851 2 0.341579 9.294845 3 0.377140 10.262509 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.289254654373337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3920 % Double Excitation Contribution : 8.6080 % ||T1||/||T2|| : 3.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.758824 | | 3 1 | 2 4 | 95 | | 0.520418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.066847 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079214 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086912 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.191198 Printed all double excitations greater than 0.058679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3768 % Double Excitation Contribution : 8.6232 % ||T1||/||T2|| : 3.2552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.544827 | | 3 1 | 2 4 | 95 | | 0.718627 | | 3 1 | 4 4 | 97 | | 0.288255 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.063682 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.061213 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.073613 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079968 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.069274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191182 Printed all double excitations greater than 0.058731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6237 % Double Excitation Contribution : 8.3763 % ||T1||/||T2|| : 3.3073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.922348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.074491 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.088038 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.100009 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.091273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.057884 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268471 7.305476 2 0.341604 9.295526 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.324790638528413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5041 % Double Excitation Contribution : 8.4959 % ||T1||/||T2|| : 3.2818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.759309 | | 3 1 | 2 4 | 95 | | 0.520741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.065881 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.078149 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.086010 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.075546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.191316 Printed all double excitations greater than 0.058295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.545244 | | 3 1 | 2 4 | 95 | | 0.719045 | | 3 1 | 4 4 | 97 | | 0.288335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.062966 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.060440 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.072784 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.079260 | | 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.068952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268515 7.306666 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.397879896526703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7100 % Double Excitation Contribution : 8.2900 % ||T1||/||T2|| : 3.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.760277 | | 3 1 | 2 4 | 95 | | 0.521169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.064131 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.076203 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.084340 | | 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.074800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.191531 Printed all double excitations greater than 0.057585 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.376508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2666975489 7.2572094720 2 0.3402632346 9.2590336099 3 0.3758987234 10.2287245864 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.399697388553037 @@ 3 2 -106.326131702863350 @@ 3 3 -106.290496214092428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1675 % Double Excitation Contribution (+/-): 0.6264 % / 2.2061 % ||T1||/||T2|| : 5.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.768766 | | 3 1 | 2 4 | 95 | | 0.546488 | | 3 1 | 4 4 | 97 | | 0.209353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.6835 % / 2.2467 % ||T1||/||T2|| : 5.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.579524 | | 3 1 | 2 4 | 95 | | 0.723798 | | 3 1 | 4 4 | 97 | | 0.305783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035785 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039500 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1936 % Double Excitation Contribution (+/-): 0.6505 % / 2.1559 % ||T1||/||T2|| : 5.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.947121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033505 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266692 7.257060 2 0.340258 9.258879 3 0.375893 10.228580 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.290501519376363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1675 % Double Excitation Contribution (+/-): 0.6264 % / 2.2061 % ||T1||/||T2|| : 5.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.768772 | | 3 1 | 2 4 | 95 | | 0.546482 | | 3 1 | 4 4 | 97 | | 0.209350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039656 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043747 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0697 % Double Excitation Contribution (+/-): 0.6835 % / 2.2467 % ||T1||/||T2|| : 5.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.579515 | | 3 1 | 2 4 | 95 | | 0.723803 | | 3 1 | 4 4 | 97 | | 0.305785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035786 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039501 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1936 % Double Excitation Contribution (+/-): 0.6505 % / 2.1559 % ||T1||/||T2|| : 5.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.947121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.037794 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.044670 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.050382 | | 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.046266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197174 Printed all double excitations greater than 0.033505 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266705 7.257407 2 0.340279 9.259463 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.326115933241084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2057 % Double Excitation Contribution (+/-): 0.6191 % / 2.1752 % ||T1||/||T2|| : 5.8980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.768870 | | 3 1 | 2 4 | 95 | | 0.546667 | | 3 1 | 4 4 | 97 | | 0.209398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039093 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.043274 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.038250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1093 % Double Excitation Contribution (+/-): 0.6750 % / 2.2157 % ||T1||/||T2|| : 5.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.579804 | | 3 1 | 2 4 | 95 | | 0.723849 | | 3 1 | 4 4 | 97 | | 0.305760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.035337 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.039120 | | 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.034705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034004 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266731 7.258110 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.399664290481041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.6055 % / 2.1176 % ||T1||/||T2|| : 5.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.769151 | | 3 1 | 2 4 | 95 | | 0.546818 | | 3 1 | 4 4 | 97 | | 0.209485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038050 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042386 | | 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.480396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3717820331 10.1167037437 2 0.4764515910 12.9649073001 3 0.4781374595 13.0107821165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.294612904437869 @@ 4 2 -106.189943346492299 @@ 4 3 -106.188257477958999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1908 % Double Excitation Contribution : 8.8092 % ||T1||/||T2|| : 3.2174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.938700 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.081692 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.096728 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.106321 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.093355 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.060800 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.060800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190988 Printed all double excitations greater than 0.059361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6337 % Double Excitation Contribution : 8.3663 % ||T1||/||T2|| : 3.3095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.538924 | | 2 3 | 2 1 | 97 | | 0.364023 | | 3 2 | 1 1 | 65 | | 0.538924 | | 3 2 | 2 1 | 66 | | 0.364023 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058086 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.058086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.191451 Printed all double excitations greater than 0.057849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7530 % Double Excitation Contribution : 8.2470 % ||T1||/||T2|| : 3.3355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.543198 | | 2 3 | 2 1 | 97 | | 0.360161 | | 3 2 | 1 1 | 65 | | -0.543198 | | 3 2 | 2 1 | 66 | | -0.360161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058591 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.058591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.191576 Printed all double excitations greater than 0.057435 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371788 10.116868 2 0.476458 12.965081 3 0.478144 13.010959 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.188250995599120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1981 % Double Excitation Contribution : 8.8019 % ||T1||/||T2|| : 3.2189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.938742 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.081629 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.096662 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.106266 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.093327 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.060772 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.060772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190995 Printed all double excitations greater than 0.059336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6414 % Double Excitation Contribution : 8.3586 % ||T1||/||T2|| : 3.3111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.538959 | | 2 3 | 2 1 | 97 | | 0.364027 | | 3 2 | 1 1 | 65 | | 0.538959 | | 3 2 | 2 1 | 66 | | 0.364027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058046 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.058046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7608 % Double Excitation Contribution : 8.2392 % ||T1||/||T2|| : 3.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.543233 | | 2 3 | 2 1 | 97 | | 0.360167 | | 3 2 | 1 1 | 65 | | -0.543233 | | 3 2 | 2 1 | 66 | | -0.360167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058551 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | -0.058551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.191584 Printed all double excitations greater than 0.057408 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371787 10.116851 2 0.476460 12.965133 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.189935054754699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2043 % Double Excitation Contribution : 8.7957 % ||T1||/||T2|| : 3.2201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.938776 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.081566 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.096595 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.106209 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.093304 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.060749 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.060749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6481 % Double Excitation Contribution : 8.3519 % ||T1||/||T2|| : 3.3126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.538985 | | 2 3 | 2 1 | 97 | | 0.364031 | | 3 2 | 1 1 | 65 | | 0.538985 | | 3 2 | 2 1 | 66 | | 0.364031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.058002 | | 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.058002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9235 Printed all single excitations greater than 0.191466 Printed all double excitations greater than 0.057799 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371850 10.118561 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.294544638037621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.940458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.078359 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.093086 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.103215 | | 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.091963 | | 4 1 1 1 | 1 56 1 2 | 1 112 | 52403 | -0.059562 | | 2 1 3 1 | 1 55 1 2 | 96 111 | 52372 | -0.059562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.479986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3720450410 10.1238605547 2 0.4736273217 12.8880550234 3 0.4777858412 13.0012140948 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.294349896467409 @@ 4 2 -106.192767615778990 @@ 4 3 -106.188609096296446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9384 % Double Excitation Contribution (+/-): 0.7253 % / 2.3363 % ||T1||/||T2|| : 5.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.042081 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.049835 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054769 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.048086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7633 % Double Excitation Contribution (+/-): 1.1352 % / 2.1015 % ||T1||/||T2|| : 5.4677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.538281 | | 2 3 | 2 1 | 97 | | 0.384720 | | 3 2 | 1 1 | 65 | | 0.538281 | | 3 2 | 2 1 | 66 | | 0.384720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007336 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007588 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.015578 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011850 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020328 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016111 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014749 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012070 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008916 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.013826 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008532 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010536 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014633 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017544 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012189 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013857 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010272 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012099 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008365 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009793 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007611 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010320 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007643 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014139 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.010508 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010793 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008308 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.027246 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.028975 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021063 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023184 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009930 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011343 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008089 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009248 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.013826 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010536 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017544 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013857 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012099 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009793 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014753 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015732 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017540 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018810 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017904 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.019388 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013682 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.015208 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007611 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008308 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.022636 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.023375 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008321 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008665 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.026447 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.027578 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.027246 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.028975 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021063 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023184 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009930 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011343 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008850 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008454 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012203 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007488 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008788 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007542 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009055 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007336 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007588 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.015578 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011850 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020328 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016111 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014749 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012070 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008916 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008850 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012203 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008788 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009055 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008089 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009248 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.014753 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.015732 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.017540 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.018810 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.017904 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.019388 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.013682 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.015208 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022636 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.023375 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008321 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008665 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.026447 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027578 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010320 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007643 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014139 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010508 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010793 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008532 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014633 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008454 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012189 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007488 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010272 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007542 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.007196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6494 % Double Excitation Contribution (+/-): 1.1763 % / 2.1743 % ||T1||/||T2|| : 5.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.555814 | | 2 3 | 2 1 | 97 | | 0.371130 | | 3 2 | 1 1 | 65 | | -0.555814 | | 3 2 | 2 1 | 66 | | -0.371130 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007595 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007844 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.007815 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016468 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.012405 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021176 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016726 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.015290 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012496 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009567 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014397 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009059 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010962 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015467 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018181 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012851 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014350 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010811 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012476 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008792 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010097 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007354 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010829 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007734 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014038 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010290 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010567 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008077 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.028254 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.030003 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021809 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023997 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010270 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011729 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008358 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009556 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014397 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010962 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018181 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014350 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012476 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010097 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014354 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015236 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017062 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018216 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017379 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.018775 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013233 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.014714 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007354 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008077 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.023491 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.024207 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008639 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008979 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.027441 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.028553 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.028254 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.030003 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.021809 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.023997 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010270 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011729 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008747 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008604 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011930 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007534 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008487 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007685 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008746 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007595 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007844 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007815 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.016468 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012405 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021176 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016726 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015290 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012496 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009567 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008747 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011930 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008487 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008746 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.008358 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009556 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.014354 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.015236 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.017062 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.018216 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.017379 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.018775 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.013233 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.014714 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.023491 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.024207 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008639 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008979 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.027441 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.028553 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010829 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007734 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014038 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010290 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010567 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009059 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015467 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008604 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012851 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007534 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010811 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007685 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.007322 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372023 10.123265 2 0.473635 12.888264 3 0.477795 13.001475 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.188599506613883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9384 % Double Excitation Contribution (+/-): 0.7253 % / 2.3363 % ||T1||/||T2|| : 5.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.042081 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.049835 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054769 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.048086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7668 % Double Excitation Contribution (+/-): 1.1338 % / 2.0994 % ||T1||/||T2|| : 5.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.538300 | | 2 3 | 2 1 | 97 | | 0.384723 | | 3 2 | 1 1 | 65 | | 0.538300 | | 3 2 | 2 1 | 66 | | 0.384723 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007335 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007586 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.015569 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011845 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020319 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016106 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014744 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012068 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008910 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.013816 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008527 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010531 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014625 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017535 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012185 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013852 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010267 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012095 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008363 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009792 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007609 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010315 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007639 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014133 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.010505 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010790 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008307 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.027225 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.028955 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021054 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023175 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009928 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011340 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008087 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009246 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.013816 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010531 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017535 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013852 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012095 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009792 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014739 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015717 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017525 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018794 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017892 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.019375 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013677 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.015203 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007609 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008307 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.022610 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.023350 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008312 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008656 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.026421 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.027553 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.027225 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.028955 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021054 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023175 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009928 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011340 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008844 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008450 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012197 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007485 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008786 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007539 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009052 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007335 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007586 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.015569 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011845 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020319 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016106 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014744 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012068 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008910 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008844 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012197 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008786 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009052 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008087 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009246 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.014739 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.015717 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.017525 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.018794 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.017892 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.019375 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.013677 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.015203 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022610 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.023350 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008312 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008656 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.026421 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027553 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010315 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007639 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014133 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010505 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010790 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008527 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014625 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008450 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012185 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007485 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010267 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007539 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.007192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6530 % Double Excitation Contribution (+/-): 1.1748 % / 2.1721 % ||T1||/||T2|| : 5.3738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.555840 | | 2 3 | 2 1 | 97 | | 0.371117 | | 3 2 | 1 1 | 65 | | -0.555840 | | 3 2 | 2 1 | 66 | | -0.371117 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.007594 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | 0.007843 | | 4 1 1 1 | 7 36 1 3 | 7 148 | (-) 56945 | -0.007809 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | -0.016457 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | 0.012398 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | -0.021166 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | -0.016722 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.015287 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.012494 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | 0.009557 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | -0.014385 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | -0.009051 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | 0.010954 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | 0.015457 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | -0.018171 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | 0.012845 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | -0.014344 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.010807 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.012472 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.008790 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.010096 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | 0.007352 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | -0.010823 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | 0.007731 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | -0.014033 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | -0.010287 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.010565 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.008076 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.028230 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.029978 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021800 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023986 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.010269 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011727 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008358 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009555 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.014385 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010954 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.018171 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.014344 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012472 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.010096 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014344 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015222 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017052 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018201 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017371 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.018761 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013228 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.014707 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007352 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008076 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | 0.023466 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | -0.024180 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | -0.008631 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | 0.008970 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.027413 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.028524 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | -0.028230 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | 0.029978 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | -0.021800 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | 0.023986 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | -0.010269 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | 0.011727 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | -0.008742 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | 0.008599 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | -0.011925 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | 0.007530 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | -0.008485 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.007682 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.008744 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007594 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007843 | | 3 1 2 1 | 20 50 1 4 | 84 218 | (-) 65842 | 0.007809 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.016457 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.012398 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.021166 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016722 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.015287 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012494 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.009557 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008742 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.011925 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008485 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.008744 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | 0.008358 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | -0.009555 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | 0.014344 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | -0.015222 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.017052 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.018201 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | -0.017371 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | 0.018761 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | -0.013228 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | 0.014707 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.023466 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.024180 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008631 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008970 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.027413 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.028524 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010823 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007731 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014033 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010287 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010565 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.009051 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.015457 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008599 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012845 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007530 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010807 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007682 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196625 Printed all double excitations greater than 0.007318 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372061 10.124287 2 0.473648 12.888612 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.192747147786875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9459 % Double Excitation Contribution (+/-): 0.7236 % / 2.3306 % ||T1||/||T2|| : 5.6341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.041981 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.049730 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.054681 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.048041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7741 % Double Excitation Contribution (+/-): 1.1306 % / 2.0953 % ||T1||/||T2|| : 5.4771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 96 | | 0.538333 | | 2 3 | 2 1 | 97 | | 0.384727 | | 3 2 | 1 1 | 65 | | 0.538333 | | 3 2 | 2 1 | 66 | | 0.384727 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | -0.007332 | | 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.007585 | | 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.015549 | | 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.011832 | | 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.020301 | | 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.016097 | | 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | 0.014738 | | 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | 0.012066 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (+) 56977 | -0.008896 | | 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.013796 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (+) 56978 | 0.008515 | | 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.010518 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.014608 | | 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.017518 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.012175 | | 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.013843 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | -0.010261 | | 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | 0.012088 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | -0.008361 | | 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | 0.009790 | | 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.007606 | | 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.010303 | | 4 1 1 1 | 11 38 3 3 | 43 150 | (-) 57233 | -0.007632 | | 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.014123 | | 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.010500 | | 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | 0.010785 | | 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | 0.008305 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.027177 | | 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.028909 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.021033 | | 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.023154 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.009923 | | 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.011335 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.008085 | | 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.009244 | | 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.013796 | | 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.010518 | | 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.017518 | | 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.013843 | | 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.012088 | | 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.009790 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.014707 | | 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.015688 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.017491 | | 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.018763 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.017865 | | 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.019349 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.013665 | | 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.015191 | | 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.007606 | | 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.008305 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.022553 | | 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.023297 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (+) 56890 | 0.008294 | | 3 1 2 1 | 14 35 1 3 | 78 147 | (-) 56890 | -0.008639 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | 0.026361 | | 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | -0.027496 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.027177 | | 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.028909 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.021033 | | 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.023154 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.009923 | | 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.011335 | | 3 1 2 1 | 9 38 1 3 | 73 150 | (-) 57263 | 0.008832 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.008441 | | 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.012187 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (+) 57268 | -0.007479 | | 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.008780 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | -0.007534 | | 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | 0.009048 | | 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.007332 | | 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.007585 | | 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.015549 | | 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.011832 | | 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.020301 | | 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.016097 | | 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.014738 | | 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.012066 | | 3 1 2 1 | 23 52 1 4 | 87 220 | (+) 66097 | 0.008896 | | 3 1 2 1 | 24 52 1 4 | 88 220 | (-) 66098 | 0.008832 | | 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.012187 | | 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.008780 | | 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.009048 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.008085 | | 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.009244 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.014707 | | 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.015688 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | 0.017491 | | 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | -0.018763 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.017865 | | 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.019349 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.013665 | | 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.015191 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.022553 | | 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.023297 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (+) 65756 | 0.008294 | | 2 1 3 1 | 29 49 1 4 | 124 217 | (-) 65756 | -0.008639 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.026361 | | 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.027496 | | 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.010303 | | 2 1 3 1 | 25 52 1 4 | 120 220 | (-) 66130 | -0.007632 | | 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.014123 | | 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.010500 | | 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.010785 | | 2 1 3 1 | 26 54 1 4 | 121 222 | (+) 66383 | -0.008515 | | 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.014608 | | 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.008441 | | 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.012175 | | 4 2 1 2 | 6 8 1 1 | 6 232 | (+) 67528 | 0.007479 | | 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.010261 | | 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.007534 | | 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.008361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.007184 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372108 10.125584 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.294286566366779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0614 % Double Excitation Contribution (+/-): 0.6985 % / 2.2401 % ||T1||/||T2|| : 5.7472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968724 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.040279 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.047868 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.053110 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197040 Printed all double excitations greater than 0.034285 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.2740190389 Total MP2 energy: -106.6545818246 Total CC2 energy: -106.6593607920 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1688720 | 4.59524 | 37063.130 | 91.79 | | ^1A1 | 2 | 0.2418904 | 6.58217 | 53088.808 | 91.78 | | ^1A1 | 3 | 0.2719758 | 7.40084 | 59691.787 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1625429 | 4.42302 | 35674.048 | 97.96 | | ^3A1 | 2 | 0.2399989 | 6.53070 | 52673.669 | 97.27 | | ^3A1 | 3 | 0.2702656 | 7.35430 | 59316.437 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2370643 | 6.45085 | 52029.596 | 91.89 | | ^1B1 | 2 | 0.3066103 | 8.34329 | 67293.179 | 91.64 | | ^1B1 | 3 | 0.3464024 | 9.42609 | 76026.538 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2363566 | 6.43159 | 51874.276 | 97.24 | | ^3B1 | 2 | 0.3058883 | 8.32364 | 67134.723 | 97.10 | | ^3B1 | 3 | 0.3458556 | 9.41121 | 75906.527 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2370643 | 6.45085 | 52029.596 | 91.89 | | ^1B2 | 2 | 0.3066103 | 8.34329 | 67293.179 | 91.64 | | ^1B2 | 3 | 0.3464024 | 9.42609 | 76026.538 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2363566 | 6.43159 | 51874.276 | 97.24 | | ^3B2 | 2 | 0.3058883 | 8.32364 | 67134.723 | 97.10 | | ^3B2 | 3 | 0.3458556 | 9.41121 | 75906.527 | 97.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3393042 | 9.23294 | 74468.663 | 92.02 | | ^1A2 | 2 | 0.4441906 | 12.08704 | 97488.563 | 92.27 | | ^1A2 | 3 | 0.4455180 | 12.12316 | 97779.900 | 92.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3397977 | 9.24637 | 74576.979 | 97.15 | | ^3A2 | 2 | 0.4425856 | 12.04337 | 97136.313 | 97.00 | | ^3A2 | 3 | 0.4453692 | 12.11911 | 97747.230 | 96.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4904887455 2 ^1A1 -106.4174703823 3 ^1A1 -106.3873849962 1 ^3A1 -106.4968178664 2 ^3A1 -106.4193618936 3 ^3A1 -106.3890952157 1 ^1B1 -106.4222965069 2 ^1B1 -106.3527505040 3 ^1B1 -106.3129583940 1 ^3B1 -106.4230041990 2 ^3B1 -106.3534724856 3 ^3B1 -106.3135052026 1 ^1B2 -106.4222965069 2 ^1B2 -106.3527505040 3 ^1B2 -106.3129583940 1 ^3B2 -106.4230041990 2 ^3B2 -106.3534724856 3 ^3B2 -106.3135052026 1 ^1A2 -106.3200565957 2 ^1A2 -106.2151702097 3 ^1A2 -106.2138427847 1 ^3A2 -106.3195630700 2 ^3A2 -106.2167751786 3 ^3A2 -106.2139916394 Total SCF energy: -106.2740190389 Total RSTAR energy: -106.6593607920 Total CCSD energy: -106.6558474938 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1989015 | 5.41239 | 43653.834 | 95.11 | | ^1A1 | 2 | 0.2766380 | 7.52770 | 60715.033 | 95.30 | | ^1A1 | 3 | 0.3117691 | 8.48367 | 68425.401 | 95.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1822393 | 4.95898 | 39996.893 | 98.70 | | ^3A1 | 2 | 0.2710417 | 7.37542 | 59486.772 | 98.53 | | ^3A1 | 3 | 0.3095936 | 8.42447 | 67947.937 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2694857 | 7.33308 | 59145.273 | 95.42 | | ^1B1 | 2 | 0.3427900 | 9.32779 | 75233.705 | 95.42 | | ^1B1 | 3 | 0.3782892 | 10.29377 | 83024.882 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2671321 | 7.26903 | 58628.718 | 98.52 | | ^3B1 | 2 | 0.3411156 | 9.28223 | 74866.223 | 98.49 | | ^3B1 | 3 | 0.3765084 | 10.24531 | 82634.040 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2694857 | 7.33308 | 59145.273 | 95.42 | | ^1B2 | 2 | 0.3427900 | 9.32779 | 75233.705 | 95.42 | | ^1B2 | 3 | 0.3782892 | 10.29377 | 83024.882 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2671321 | 7.26903 | 58628.718 | 98.52 | | ^3B2 | 2 | 0.3411156 | 9.28223 | 74866.223 | 98.49 | | ^3B2 | 3 | 0.3765084 | 10.24531 | 82634.040 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3730334 | 10.15075 | 81871.363 | 95.42 | | ^1A2 | 2 | 0.4787601 | 13.02773 | 105075.702 | 95.65 | | ^1A2 | 3 | 0.4803960 | 13.07224 | 105434.725 | 95.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3731586 | 10.15416 | 81898.845 | 98.45 | | ^3A2 | 2 | 0.4752846 | 12.93315 | 104312.914 | 98.54 | | ^3A2 | 3 | 0.4799864 | 13.06109 | 105344.830 | 98.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4569459907 2 ^1A1 -106.3792094455 3 ^1A1 -106.3440784249 1 ^3A1 -106.4736082390 2 ^3A1 -106.3848058172 3 ^3A1 -106.3462539106 1 ^1B1 -106.3863617986 2 ^1B1 -106.3130575084 3 ^1B1 -106.2775582934 1 ^3B1 -106.3887153948 2 ^3B1 -106.3147318795 3 ^3B1 -106.2793390993 1 ^1B2 -106.3863617986 2 ^1B2 -106.3130575084 3 ^1B2 -106.2775582934 1 ^3B2 -106.3887153948 2 ^3B2 -106.3147318795 3 ^3B2 -106.2793390993 1 ^1A2 -106.2828141117 2 ^1A2 -106.1770873629 3 ^1A2 -106.1754515345 1 ^3A2 -106.2826888944 2 ^3A2 -106.1805628814 3 ^3A2 -106.1758611279 Total SCF energy: -106.2740190389 Total RSTAR energy: -106.6558474938 Total CC3 energy: -106.6663949375 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1960583 | 5.33502 | 43029.831 | 90.94 | | ^1A1 | 2 | 0.2749082 | 7.48063 | 60335.377 | 91.44 | | ^1A1 | 3 | 0.3105023 | 8.44920 | 68147.378 | 91.94 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1841309 | 5.01046 | 40412.056 | 97.89 | | ^3A1 | 2 | 0.2709151 | 7.37198 | 59458.995 | 97.27 | | ^3A1 | 3 | 0.3085827 | 8.39696 | 67726.069 | 97.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2685150 | 7.30667 | 58932.239 | 91.71 | | ^1B1 | 2 | 0.3416043 | 9.29553 | 74973.477 | 91.49 | | ^1B1 | 3 | 0.3771403 | 10.26251 | 82772.724 | 91.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2667306 | 7.25811 | 58540.610 | 97.28 | | ^3B1 | 2 | 0.3402790 | 9.25946 | 74682.608 | 97.11 | | ^3B1 | 3 | 0.3758934 | 10.22858 | 82499.069 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2685150 | 7.30667 | 58932.239 | 91.71 | | ^1B2 | 2 | 0.3416043 | 9.29553 | 74973.477 | 91.49 | | ^1B2 | 3 | 0.3771403 | 10.26251 | 82772.724 | 91.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2667306 | 7.25811 | 58540.610 | 97.28 | | ^3B2 | 2 | 0.3402790 | 9.25946 | 74682.608 | 97.11 | | ^3B2 | 3 | 0.3758934 | 10.22858 | 82499.069 | 97.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3718503 | 10.11856 | 81611.707 | 91.53 | | ^1A2 | 2 | 0.4764599 | 12.96513 | 104570.856 | 91.65 | | ^1A2 | 3 | 0.4781439 | 13.01096 | 104940.464 | 91.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3721084 | 10.12558 | 81668.347 | 97.06 | | ^3A2 | 2 | 0.4736478 | 12.88861 | 103953.673 | 96.77 | | ^3A2 | 3 | 0.4777954 | 13.00148 | 104863.975 | 96.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4703365988 2 ^1A1 -106.3914867292 3 ^1A1 -106.3558926321 1 ^3A1 -106.4822640615 2 ^3A1 -106.3954798194 3 ^3A1 -106.3578122598 1 ^1B1 -106.3978798965 2 ^1B1 -106.3247906385 3 ^1B1 -106.2892546544 1 ^3B1 -106.3996642905 2 ^3B1 -106.3261159332 3 ^3B1 -106.2905015194 1 ^1B2 -106.3978798965 2 ^1B2 -106.3247906385 3 ^1B2 -106.2892546544 1 ^3B2 -106.3996642905 2 ^3B2 -106.3261159332 3 ^3B2 -106.2905015194 1 ^1A2 -106.2945446380 2 ^1A2 -106.1899350548 3 ^1A2 -106.1882509956 1 ^3A2 -106.2942865664 2 ^3A2 -106.1927471478 3 ^3A2 -106.1885995066 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 89975.513 22650.257 Date and time (Linux) : Thu Jan 23 04:34:07 2020 Host name : cribbar001 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 hours 59 minutes 44 seconds Total wall time used in DALTON: 6 hours 17 minutes 33 seconds Date and time (Linux) : Thu Jan 23 04:34:07 2020 Host name : cribbar001